[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C29H38ClN7O3S — CID 142497297

IUPAC[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CS(N)(=O)=O)n1
InChIInChI=1S/C29H38ClN7O3S/c1-36-13-11-23(12-14-36)37-15-9-20(10-16-37)21-7-8-26(27(17-21)40-2)34-29-32-18-24(30)28(35-29)33-25-6-4-3-5-22(25)19-41(31,38)39/h3-8,17-18,20,23H,9-16,19H2,1-2H3,(H2,31,38,39)(H2,32,33,34,35)
InChIKeyQWUPVMJUGHXZPS-UHFFFAOYSA-N
MW600.19 g/mol
LogP4.69
Rot. Bonds9

About [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497297) has the molecular formula C29H38ClN7O3S and a molecular weight of 600.19 g/mol. Its IUPAC name is [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID142497297
Molecular FormulaC29H38ClN7O3S
Molecular Weight600.19 g/mol
Exact Mass599.24
IUPAC Name[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CS(N)(=O)=O)n1
InChIInChI=1S/C29H38ClN7O3S/c1-36-13-11-23(12-14-36)37-15-9-20(10-16-37)21-7-8-26(27(17-21)40-2)34-29-32-18-24(30)28(35-29)33-25-6-4-3-5-22(25)19-41(31,38)39/h3-8,17-18,20,23H,9-16,19H2,1-2H3,(H2,31,38,39)(H2,32,33,34,35)
InChIKeyQWUPVMJUGHXZPS-UHFFFAOYSA-N
XLogP4.69
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.19
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-N-methylpiperazine-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 159474309
tert-butyl 4-[4-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 160858186
[2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium
CID 155753904
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
3-[1-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]propan-1-ol
CID 146926267
tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 158127464
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497297) is [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(C2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CS(N)(=O)=O)n1.
What is the InChIKey of [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is QWUPVMJUGHXZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O3S/c1-36-13-11-23(12-14-36)37-15-9-20(10-16-37)21-7-8-26(27(17-21)40-2)34-29-32-18-24(30)28(35-29)33-25-6-4-3-5-22(25)19-41(31,38)39/h3-8,17-18,20,23H,9-16,19H2,1-2H3,(H2,31,38,39)(H2,32,33,34,35).
What are the key properties of [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 600.19 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).