N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C27H29ClN8O4S — CID 165394577

IUPACN-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
SMILESCOc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1
InChIInChI=1S/C27H29ClN8O4S/c1-16(37)36-12-8-17(9-13-36)18-4-5-20(23(14-18)40-2)33-27-31-15-19(28)26(34-27)32-22-7-6-21-24(30-11-10-29-21)25(22)35-41(3,38)39/h4-7,10-11,14-15,17,35H,8-9,12-13H2,1-3H3,(H2,31,32,33,34)
InChIKeyDLNZUIJKOLNWNV-UHFFFAOYSA-N
MW597.10 g/mol
LogP4.67
Rot. Bonds8

About N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 165394577) has the molecular formula C27H29ClN8O4S and a molecular weight of 597.10 g/mol. Its IUPAC name is N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
PubChem CID165394577
Molecular FormulaC27H29ClN8O4S
Molecular Weight597.10 g/mol
Exact Mass596.17
IUPAC NameN-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
SMILESCOc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1
InChIInChI=1S/C27H29ClN8O4S/c1-16(37)36-12-8-17(9-13-36)18-4-5-20(23(14-18)40-2)33-27-31-15-19(28)26(34-27)32-22-7-6-21-24(30-11-10-29-21)25(22)35-41(3,38)39/h4-7,10-11,14-15,17,35H,8-9,12-13H2,1-3H3,(H2,31,32,33,34)
InChIKeyDLNZUIJKOLNWNV-UHFFFAOYSA-N
XLogP4.67
TPSA151.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.10
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394555
methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate
CID 165394543
N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 170547382
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394497
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-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394699
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;N-[6-[(2,5-dichloropyrimidin-4-yl)amino]quinoxalin-5-yl]methanesulfonamide;2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)aniline
CID 167670189
N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
CID 169278151
6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 165394459
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278260
N-[6-[[5-chloro-2-[5-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylethanesulfonamide
CID 166873286
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?
The IUPAC name of N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 165394577) is N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?
The canonical SMILES for N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1.
What is the InChIKey of N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?
The InChIKey is DLNZUIJKOLNWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O4S/c1-16(37)36-12-8-17(9-13-36)18-4-5-20(23(14-18)40-2)33-27-31-15-19(28)26(34-27)32-22-7-6-21-24(30-11-10-29-21)25(22)35-41(3,38)39/h4-7,10-11,14-15,17,35H,8-9,12-13H2,1-3H3,(H2,31,32,33,34).
What are the key properties of N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?
N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 597.10 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 165394577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).