N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide

C26H28ClN7O2S — CID 137351484

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2cnc(NS(=O)(=O)c3ccccc3Cl)cn2)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C26H28ClN7O2S/c1-2-16-11-17(12-18-13-31-26(33-25(16)18)32-20-9-7-19(28)8-10-20)22-14-30-24(15-29-22)34-37(35,36)23-6-4-3-5-21(23)27/h3-6,11-15,19-20H,2,7-10,28H2,1H3,(H,30,34)(H,31,32,33)
InChIKeyUVIPRCMWZNQYNW-UHFFFAOYSA-N
MW538.08 g/mol
LogP4.79
Rot. Bonds7

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide (PubChem CID 137351484) 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-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide
PubChem CID137351484
Molecular FormulaC26H28ClN7O2S
Molecular Weight538.08 g/mol
Exact Mass537.17
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2cnc(NS(=O)(=O)c3ccccc3Cl)cn2)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C26H28ClN7O2S/c1-2-16-11-17(12-18-13-31-26(33-25(16)18)32-20-9-7-19(28)8-10-20)22-14-30-24(15-29-22)34-37(35,36)23-6-4-3-5-21(23)27/h3-6,11-15,19-20H,2,7-10,28H2,1H3,(H,30,34)(H,31,32,33)
InChIKeyUVIPRCMWZNQYNW-UHFFFAOYSA-N
XLogP4.79
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.08
LogP ≤ 54.79
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]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide (CID 137351484) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide is CCc1cc(-c2cnc(NS(=O)(=O)c3ccccc3Cl)cn2)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide?
The InChIKey is UVIPRCMWZNQYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2S/c1-2-16-11-17(12-18-13-31-26(33-25(16)18)32-20-9-7-19(28)8-10-20)22-14-30-24(15-29-22)34-37(35,36)23-6-4-3-5-21(23)27/h3-6,11-15,19-20H,2,7-10,28H2,1H3,(H,30,34)(H,31,32,33).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide has a molecular weight of 538.08 g/mol, XLogP of 4.79, 7 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-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).