Nsi-189 phosphate

C22H33N4O5PCAS 1270138-41-4464.50 g/mol

Open in Covalent MOL file
HNNONNHOPOOHHO
AmidePhosphateSecondary amineTertiary amine

Properties

Molecular formula
C22H33N4O5P
Molar mass
464.50 g/mol
Exact mass
464.2189 Da
logP
2.57Crippen estimate
Polar surface area
126.2 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1270138-41-4
SMILES
CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3.OP(=O)(O)O
InChIKey
LWHMGALTTIYPJU-UHFFFAOYSA-N
InChI
InChI=1S/C22H30N4O.H3O4P/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;1-5(2,3)4/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);(H3,1,2,3,4)

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Type any one amount. The others follow from the molar mass.

Work with Nsi-189 phosphate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone1270138-40-3Free base

Similar compounds

6-Benzyl-5,7-dihydro-5,7-dioxopyrrolo[3,4-b]pyridine18184-75-335 % similar Methanone, [4-(phenylmethyl)-1-piperazinyl](4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1)1220027-11-134 % similar Motesanib diphosphate857876-30-334 % similar 1-Benzylpiperidine-4-carboxylic acid10315-07-833 % similar 1-(2-Chloro-benzoyl)-piperazine13754-45-533 % similar tert-Butyl 4-benzylpiperazine-1-carboxylate57260-70-533 % similar N-Methyl-1-(phenylmethyl)-4-piperidinamine7006-50-033 % similar Antazoline phosphate154-68-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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