N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide

C24H26ClN7O2S — CID 137351890

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide
SMILESCn1nc(NS(=O)(=O)c2ccccc2Cl)cc1-c1ccc2nc(NC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C24H26ClN7O2S/c1-32-21(13-23(30-32)31-35(33,34)22-5-3-2-4-19(22)25)15-6-11-20-16(12-15)14-27-24(29-20)28-18-9-7-17(26)8-10-18/h2-6,11-14,17-18H,7-10,26H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyCYTREQXKAPETAR-UHFFFAOYSA-N
MW512.04 g/mol
LogP4.17
Rot. Bonds6

About N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide

N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide (PubChem CID 137351890) has the molecular formula C24H26ClN7O2S and a molecular weight of 512.04 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide
PubChem CID137351890
Molecular FormulaC24H26ClN7O2S
Molecular Weight512.04 g/mol
Exact Mass511.16
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide
SMILESCn1nc(NS(=O)(=O)c2ccccc2Cl)cc1-c1ccc2nc(NC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C24H26ClN7O2S/c1-32-21(13-23(30-32)31-35(33,34)22-5-3-2-4-19(22)25)15-6-11-20-16(12-15)14-27-24(29-20)28-18-9-7-17(26)8-10-18/h2-6,11-14,17-18H,7-10,26H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyCYTREQXKAPETAR-UHFFFAOYSA-N
XLogP4.17
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide (CID 137351890) is N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide is Cn1nc(NS(=O)(=O)c2ccccc2Cl)cc1-c1ccc2nc(NC3CCC(N)CC3)ncc2c1.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide?
The InChIKey is CYTREQXKAPETAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2S/c1-32-21(13-23(30-32)31-35(33,34)22-5-3-2-4-19(22)25)15-6-11-20-16(12-15)14-27-24(29-20)28-18-9-7-17(26)8-10-18/h2-6,11-14,17-18H,7-10,26H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide has a molecular weight of 512.04 g/mol, XLogP of 4.17, 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]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).