2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C29H36ClN7O4S — CID 58235642

IUPAC2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C29H36ClN7O4S/c1-31-42(39,40)26-9-5-4-8-24(26)33-27-22(30)19-32-29(35-27)34-23-11-10-20(18-25(23)41-2)28(38)37-16-12-21(13-17-37)36-14-6-3-7-15-36/h4-5,8-11,18-19,21,31H,3,6-7,12-17H2,1-2H3,(H2,32,33,34,35)
InChIKeySJXJUAGEVNRISQ-UHFFFAOYSA-N
MW614.17 g/mol
LogP4.62
Rot. Bonds9

About 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 58235642) has the molecular formula C29H36ClN7O4S and a molecular weight of 614.17 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID58235642
Molecular FormulaC29H36ClN7O4S
Molecular Weight614.17 g/mol
Exact Mass613.22
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C29H36ClN7O4S/c1-31-42(39,40)26-9-5-4-8-24(26)33-27-22(30)19-32-29(35-27)34-23-11-10-20(18-25(23)41-2)28(38)37-16-12-21(13-17-37)36-14-6-3-7-15-36/h4-5,8-11,18-19,21,31H,3,6-7,12-17H2,1-2H3,(H2,32,33,34,35)
InChIKeySJXJUAGEVNRISQ-UHFFFAOYSA-N
XLogP4.62
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.17
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 58235642) is 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is SJXJUAGEVNRISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O4S/c1-31-42(39,40)26-9-5-4-8-24(26)33-27-22(30)19-32-29(35-27)34-23-11-10-20(18-25(23)41-2)28(38)37-16-12-21(13-17-37)36-14-6-3-7-15-36/h4-5,8-11,18-19,21,31H,3,6-7,12-17H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 614.17 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58235642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).