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C₂₃H₂₆ClN₇O₃CAS 330784-47-9483.96 g/mol

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Alcohol Aryl halide Ether Tertiary amine

Properties

Molecular formula: C₂₃H₂₆ClN₇O₃
Molar mass: 483.96 g/mol
Exact mass: 483.1786 Da
logP: 2.43Crippen estimate
Polar surface area: 132.1 Å²
H-bond donors / acceptors: 3 / 8
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

330784-47-9

SMILES

COc1ccc(CN=c2[nH]c(N3CCC[C@H]3CO)ncc2C(O)=NCc2ncccn2)cc1Cl

InChIKey

WEAJZXNPAWBCOA-INIZCTEOSA-N

InChI

InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1

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Names and synonyms

6 names

4-[[(3-Chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamide
5-Pyrimidinecarboxamide, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-
(S)-2-(2-Hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[N-(2-pyrimidinylmethyl)carbamoyl]pyrimidine
TA 1790
(S)-4-[(3-Chloro-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamide
Spedra

Work with Avanafil

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-5-pyrimidinecarboxylate330785-81-441 % similar Alizapride59338-93-132 % similar (±)-Sulpiride15676-16-131 % similar Levosulpiride23672-07-331 % similar Glibenclamide10238-21-830 % similar N-(1-Ethyl-2-pyrrolidinylmethyl)-2-methoxy-5-(ethylsulfonyl)benzamide hydrochloride23694-17-930 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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