3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride

C31H42Cl2N8O5S — CID 168859748

IUPAC3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride
SMILESCOc1cc(N2CCC(N3CCN(CCC(=O)O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.Cl
InChIInChI=1S/C31H41ClN8O5S.ClH/c1-37(46(3,43)44)27-7-5-4-6-25(27)34-30-24(32)21-33-31(36-30)35-26-9-8-23(20-28(26)45-2)39-14-10-22(11-15-39)40-18-16-38(17-19-40)13-12-29(41)42;/h4-9,20-22H,10-19H2,1-3H3,(H,41,42)(H2,33,34,35,36);1H
InChIKeyRHPWIHFSJMXMFR-UHFFFAOYSA-N
MW709.70 g/mol
LogP4.50
Rot. Bonds12

About 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride

3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride (PubChem CID 168859748) has the molecular formula C31H42Cl2N8O5S and a molecular weight of 709.70 g/mol. Its IUPAC name is 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride
PubChem CID168859748
Molecular FormulaC31H42Cl2N8O5S
Molecular Weight709.70 g/mol
Exact Mass708.24
IUPAC Name3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride
SMILESCOc1cc(N2CCC(N3CCN(CCC(=O)O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.Cl
InChIInChI=1S/C31H41ClN8O5S.ClH/c1-37(46(3,43)44)27-7-5-4-6-25(27)34-30-24(32)21-33-31(36-30)35-26-9-8-23(20-28(26)45-2)39-14-10-22(11-15-39)40-18-16-38(17-19-40)13-12-29(41)42;/h4-9,20-22H,10-19H2,1-3H3,(H,41,42)(H2,33,34,35,36);1H
InChIKeyRHPWIHFSJMXMFR-UHFFFAOYSA-N
XLogP4.50
TPSA143.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.70
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[3-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methyl]azetidin-1-yl]acetic acid;hydrochloride
CID 162754252
tert-butyl 4-[[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170034310
N-[2-[[2-[4-[4-[[1-(2-aminoacetyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754287
N-[2-[[5-chloro-2-[4-[4-[1-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]ethyl]piperidin-4-yl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 169029259
N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754316
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
2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 162754329
N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155414950
2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid
CID 162754294
[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-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
[2-[[2-[4-[4-(4-carboxybutyl)piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]anilino]-methyl-oxidosulfanium
CID 175455977

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride (CID 168859748) is 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride is COc1cc(N2CCC(N3CCN(CCC(=O)O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.Cl.
What is the InChIKey of 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride?
The InChIKey is RHPWIHFSJMXMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN8O5S.ClH/c1-37(46(3,43)44)27-7-5-4-6-25(27)34-30-24(32)21-33-31(36-30)35-26-9-8-23(20-28(26)45-2)39-14-10-22(11-15-39)40-18-16-38(17-19-40)13-12-29(41)42;/h4-9,20-22H,10-19H2,1-3H3,(H,41,42)(H2,33,34,35,36);1H.
What are the key properties of 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride?
3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride has a molecular weight of 709.70 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 168859748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).