N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C28H32N8O3S — CID 165394555

IUPACN-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc(C2CC2)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1
InChIInChI=1S/C28H32N8O3S/c1-39-24-15-19(17-9-11-29-12-10-17)5-6-21(24)34-28-32-16-20(18-3-4-18)27(35-28)33-23-8-7-22-25(31-14-13-30-22)26(23)36-40(2,37)38/h5-8,13-18,29,36H,3-4,9-12H2,1-2H3,(H2,32,33,34,35)
InChIKeyBBZADKDMSFERQE-UHFFFAOYSA-N
MW560.68 g/mol
LogP4.63
Rot. Bonds9

About N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 165394555) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
PubChem CID165394555
Molecular FormulaC28H32N8O3S
Molecular Weight560.68 g/mol
Exact Mass560.23
IUPAC NameN-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc(C2CC2)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1
InChIInChI=1S/C28H32N8O3S/c1-39-24-15-19(17-9-11-29-12-10-17)5-6-21(24)34-28-32-16-20(18-3-4-18)27(35-28)33-23-8-7-22-25(31-14-13-30-22)26(23)36-40(2,37)38/h5-8,13-18,29,36H,3-4,9-12H2,1-2H3,(H2,32,33,34,35)
InChIKeyBBZADKDMSFERQE-UHFFFAOYSA-N
XLogP4.63
TPSA143.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide with MolForge

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Related Compounds

N-[6-[[2-[4-(1-acetylpiperidin-4-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394577
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-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 164871103
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-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 169277983
N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 176856673
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-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 164871093
N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 164871089
5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 130374880

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?
The IUPAC name of N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 165394555) is N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?
The canonical SMILES for N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is COc1cc(C2CCNCC2)ccc1Nc1ncc(C2CC2)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1.
What is the InChIKey of N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?
The InChIKey is BBZADKDMSFERQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-39-24-15-19(17-9-11-29-12-10-17)5-6-21(24)34-28-32-16-20(18-3-4-18)27(35-28)33-23-8-7-22-25(31-14-13-30-22)26(23)36-40(2,37)38/h5-8,13-18,29,36H,3-4,9-12H2,1-2H3,(H2,32,33,34,35).
What are the key properties of N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?
N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 560.68 g/mol, XLogP of 4.63, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[5-cyclopropyl-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 165394555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).