N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide

C27H29ClN6O2S — CID 137351899

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCc1cc2nc(NC3CCC(N)CC3)ncc2cc1-c1ccc(NS(=O)(=O)c2ccccc2Cl)nc1C
InChIInChI=1S/C27H29ClN6O2S/c1-16-13-24-18(15-30-27(33-24)32-20-9-7-19(29)8-10-20)14-22(16)21-11-12-26(31-17(21)2)34-37(35,36)25-6-4-3-5-23(25)28/h3-6,11-15,19-20H,7-10,29H2,1-2H3,(H,31,34)(H,30,32,33)
InChIKeySGBKUGXZGSABPH-UHFFFAOYSA-N
MW537.09 g/mol
LogP5.44
Rot. Bonds6

About N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide

N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 137351899) has the molecular formula C27H29ClN6O2S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID137351899
Molecular FormulaC27H29ClN6O2S
Molecular Weight537.09 g/mol
Exact Mass536.18
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCc1cc2nc(NC3CCC(N)CC3)ncc2cc1-c1ccc(NS(=O)(=O)c2ccccc2Cl)nc1C
InChIInChI=1S/C27H29ClN6O2S/c1-16-13-24-18(15-30-27(33-24)32-20-9-7-19(29)8-10-20)14-22(16)21-11-12-26(31-17(21)2)34-37(35,36)25-6-4-3-5-23(25)28/h3-6,11-15,19-20H,7-10,29H2,1-2H3,(H,31,34)(H,30,32,33)
InChIKeySGBKUGXZGSABPH-UHFFFAOYSA-N
XLogP5.44
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.09
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 137351899) is N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide is Cc1cc2nc(NC3CCC(N)CC3)ncc2cc1-c1ccc(NS(=O)(=O)c2ccccc2Cl)nc1C.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is SGBKUGXZGSABPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-16-13-24-18(15-30-27(33-24)32-20-9-7-19(29)8-10-20)14-22(16)21-11-12-26(31-17(21)2)34-37(35,36)25-6-4-3-5-23(25)28/h3-6,11-15,19-20H,7-10,29H2,1-2H3,(H,31,34)(H,30,32,33).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 537.09 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).