chempirical

5-Chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-2,4-pyrimidinediamine

C30H40ClN7O3SCAS 761439-42-3614.21 g/mol

Open in Covalent MOL file
ONNNNHNClNSOONH
Aryl halideEtherSecondary amineSulfoneTertiary amine

Properties

Molecular formula
C30H40ClN7O3S
Molar mass
614.21 g/mol
Exact mass
613.2602 Da
logP
4.45Crippen estimate
Polar surface area
106.2 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
8

Identifiers

CAS number
761439-42-3
SMILES
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1
InChIKey
QQWUGDVOUVUTOY-UHFFFAOYSA-N
InChI
InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)

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Names and synonyms

5 names
  • 2,4-Pyrimidinediamine, 5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-
  • NVP-TAE 684
  • TAE 684
  • NVT TAE-684
  • AE 684

Work with 5-Chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-2,4-pyrimidinediamine

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

5-Chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]-2,4-pyrimidinediamine1197958-12-563 % similar Ceritinib1032900-25-653 % similar Brigatinib1197953-54-051 % similar 1-[1-(3-Methoxy-4-nitrophenyl)-4-piperidinyl]-4-methylpiperazine761440-65-739 % similar Wz40021213269-23-838 % similar 6-Ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-2-pyrazinecarboxamide1254053-43-432 % similar

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

Elsewhere

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