N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide

C26H28ClN7O2S — CID 154686997

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)ncc1-c1cc(C)c2nc(NC3CCC(N)CC3)ncc2n1
InChIInChI=1S/C26H28ClN7O2S/c1-15-12-24(34-37(35,36)23-6-4-3-5-20(23)27)29-13-19(15)21-11-16(2)25-22(32-21)14-30-26(33-25)31-18-9-7-17(28)8-10-18/h3-6,11-14,17-18H,7-10,28H2,1-2H3,(H,29,34)(H,30,31,33)
InChIKeyUYRMUDIGNVVMAU-UHFFFAOYSA-N
MW538.08 g/mol
LogP4.84
Rot. Bonds6

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide

N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 154686997) has the molecular formula C26H28ClN7O2S and a molecular weight of 538.08 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID154686997
Molecular FormulaC26H28ClN7O2S
Molecular Weight538.08 g/mol
Exact Mass537.17
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)ncc1-c1cc(C)c2nc(NC3CCC(N)CC3)ncc2n1
InChIInChI=1S/C26H28ClN7O2S/c1-15-12-24(34-37(35,36)23-6-4-3-5-20(23)27)29-13-19(15)21-11-16(2)25-22(32-21)14-30-26(33-25)31-18-9-7-17(28)8-10-18/h3-6,11-14,17-18H,7-10,28H2,1-2H3,(H,29,34)(H,30,31,33)
InChIKeyUYRMUDIGNVVMAU-UHFFFAOYSA-N
XLogP4.84
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.08
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide
CID 137351484
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide
CID 137351890
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride
CID 156701860
N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]-3-methylphenyl]-2-chlorobenzenesulfonamide
CID 147822717
N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide
CID 137351958
N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-4-ethyl-3-pyridinyl]-2-chlorobenzenesulfonamide
CID 162466249
N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide
CID 147997776
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide
CID 137352102
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 137352592
N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
CID 162617687
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride
CID 154853051
N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351880

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 154686997) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2Cl)ncc1-c1cc(C)c2nc(NC3CCC(N)CC3)ncc2n1.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is UYRMUDIGNVVMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2S/c1-15-12-24(34-37(35,36)23-6-4-3-5-20(23)27)29-13-19(15)21-11-16(2)25-22(32-21)14-30-26(33-25)31-18-9-7-17(28)8-10-18/h3-6,11-14,17-18H,7-10,28H2,1-2H3,(H,29,34)(H,30,31,33).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 538.08 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 154686997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).