N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide

C24H29F3N6O2S — CID 162617687

IUPACN-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
SMILESCc1cc(-c2ccc(NS(=O)(=O)CCC(C)(F)F)c(F)c2)nc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C24H29F3N6O2S/c1-14-11-20(15-3-8-19(18(25)12-15)33-36(34,35)10-9-24(2,26)27)31-21-13-29-23(32-22(14)21)30-17-6-4-16(28)5-7-17/h3,8,11-13,16-17,33H,4-7,9-10,28H2,1-2H3,(H,29,30,32)
InChIKeyWFLABGJJPMXXOL-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.61
Rot. Bonds8

About N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide

N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide (PubChem CID 162617687) has the molecular formula C24H29F3N6O2S and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
PubChem CID162617687
Molecular FormulaC24H29F3N6O2S
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC NameN-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
SMILESCc1cc(-c2ccc(NS(=O)(=O)CCC(C)(F)F)c(F)c2)nc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C24H29F3N6O2S/c1-14-11-20(15-3-8-19(18(25)12-15)33-36(34,35)10-9-24(2,26)27)31-21-13-29-23(32-22(14)21)30-17-6-4-16(28)5-7-17/h3,8,11-13,16-17,33H,4-7,9-10,28H2,1-2H3,(H,29,30,32)
InChIKeyWFLABGJJPMXXOL-UHFFFAOYSA-N
XLogP4.61
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide?
The IUPAC name of N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide (CID 162617687) is N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide.
What is the SMILES notation for N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide?
The canonical SMILES for N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide is Cc1cc(-c2ccc(NS(=O)(=O)CCC(C)(F)F)c(F)c2)nc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide?
The InChIKey is WFLABGJJPMXXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2S/c1-14-11-20(15-3-8-19(18(25)12-15)33-36(34,35)10-9-24(2,26)27)31-21-13-29-23(32-22(14)21)30-17-6-4-16(28)5-7-17/h3,8,11-13,16-17,33H,4-7,9-10,28H2,1-2H3,(H,29,30,32).
What are the key properties of N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide?
N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide has a molecular weight of 522.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide is sourced from PubChem (CID 162617687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).