N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide

C30H41ClN8O5S2 — CID 165395069

IUPACN-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(N(c2ccccc2NS(C)(=O)=O)S(C)(=O)=O)n1
InChIInChI=1S/C30H41ClN8O5S2/c1-21-18-25(28(44-3)19-27(21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37)33-30-32-20-23(31)29(34-30)39(46(5,42)43)26-9-7-6-8-24(26)35-45(4,40)41/h6-9,18-20,22,35H,10-17H2,1-5H3,(H,32,33,34)
InChIKeyPIWXZHXXQRNWGE-UHFFFAOYSA-N
MW693.30 g/mol
LogP3.88
Rot. Bonds10

About N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide (PubChem CID 165395069) has the molecular formula C30H41ClN8O5S2 and a molecular weight of 693.30 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
PubChem CID165395069
Molecular FormulaC30H41ClN8O5S2
Molecular Weight693.30 g/mol
Exact Mass692.23
IUPAC NameN-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(N(c2ccccc2NS(C)(=O)=O)S(C)(=O)=O)n1
InChIInChI=1S/C30H41ClN8O5S2/c1-21-18-25(28(44-3)19-27(21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37)33-30-32-20-23(31)29(34-30)39(46(5,42)43)26-9-7-6-8-24(26)35-45(4,40)41/h6-9,18-20,22,35H,10-17H2,1-5H3,(H,32,33,34)
InChIKeyPIWXZHXXQRNWGE-UHFFFAOYSA-N
XLogP3.88
TPSA140.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[2-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
CID 165395046
N-[4,5-dichloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395029
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547374
N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide
CID 171491242
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
CID 165395061
N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394712
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395106
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
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
CID 165394517
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278050
5-chloro-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167706400
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395090

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide (CID 165395069) is N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(N(c2ccccc2NS(C)(=O)=O)S(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide?
The InChIKey is PIWXZHXXQRNWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN8O5S2/c1-21-18-25(28(44-3)19-27(21)38-12-10-22(11-13-38)37-16-14-36(2)15-17-37)33-30-32-20-23(31)29(34-30)39(46(5,42)43)26-9-7-6-8-24(26)35-45(4,40)41/h6-9,18-20,22,35H,10-17H2,1-5H3,(H,32,33,34).
What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide has a molecular weight of 693.30 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide is sourced from PubChem (CID 165395069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).