N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

C29H38ClN7O4S — CID 165394517

IUPACN-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(Nc2nc(Nc3cc(C)c(N4CCC(N5CCCC5)CC4)cc3OC)ncc2Cl)c(NS(C)(=O)=O)c1
InChIInChI=1S/C29H38ClN7O4S/c1-19-15-25(27(41-3)17-26(19)37-13-9-20(10-14-37)36-11-5-6-12-36)33-29-31-18-22(30)28(34-29)32-23-8-7-21(40-2)16-24(23)35-42(4,38)39/h7-8,15-18,20,35H,5-6,9-14H2,1-4H3,(H2,31,32,33,34)
InChIKeyXFZHXVGBWVJQFF-UHFFFAOYSA-N
MW616.19 g/mol
LogP5.38
Rot. Bonds10

About N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide (PubChem CID 165394517) has the molecular formula C29H38ClN7O4S and a molecular weight of 616.19 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
PubChem CID165394517
Molecular FormulaC29H38ClN7O4S
Molecular Weight616.19 g/mol
Exact Mass615.24
IUPAC NameN-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(Nc2nc(Nc3cc(C)c(N4CCC(N5CCCC5)CC4)cc3OC)ncc2Cl)c(NS(C)(=O)=O)c1
InChIInChI=1S/C29H38ClN7O4S/c1-19-15-25(27(41-3)17-26(19)37-13-9-20(10-14-37)36-11-5-6-12-36)33-29-31-18-22(30)28(34-29)32-23-8-7-21(40-2)16-24(23)35-42(4,38)39/h7-8,15-18,20,35H,5-6,9-14H2,1-4H3,(H2,31,32,33,34)
InChIKeyXFZHXVGBWVJQFF-UHFFFAOYSA-N
XLogP5.38
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.19
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide with MolForge

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Related Compounds

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
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-[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-[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
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167659446
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394633
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
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-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547374
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
N-[2-[[5-bromo-2-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
CID 165395086
N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306022

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide?
The IUPAC name of 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) is N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide is COc1ccc(Nc2nc(Nc3cc(C)c(N4CCC(N5CCCC5)CC4)cc3OC)ncc2Cl)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide?
The InChIKey is XFZHXVGBWVJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O4S/c1-19-15-25(27(41-3)17-26(19)37-13-9-20(10-14-37)36-11-5-6-12-36)33-29-31-18-22(30)28(34-29)32-23-8-7-21(40-2)16-24(23)35-42(4,38)39/h7-8,15-18,20,35H,5-6,9-14H2,1-4H3,(H2,31,32,33,34).
What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide has a molecular weight of 616.19 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 165394517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).