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

C28H31ClN6O3S — CID 137351762

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C28H31ClN6O3S/c1-3-17-14-18(15-19-16-31-28(34-26(17)19)32-21-10-8-20(30)9-11-21)22-12-13-25(33-27(22)38-2)35-39(36,37)24-7-5-4-6-23(24)29/h4-7,12-16,20-21H,3,8-11,30H2,1-2H3,(H,33,35)(H,31,32,34)
InChIKeyVOZLKMWADLTPHQ-UHFFFAOYSA-N
MW567.12 g/mol
LogP5.40
Rot. Bonds8

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

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 137351762) has the molecular formula C28H31ClN6O3S and a molecular weight of 567.12 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID137351762
Molecular FormulaC28H31ClN6O3S
Molecular Weight567.12 g/mol
Exact Mass566.19
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C28H31ClN6O3S/c1-3-17-14-18(15-19-16-31-28(34-26(17)19)32-21-10-8-20(30)9-11-21)22-12-13-25(33-27(22)38-2)35-39(36,37)24-7-5-4-6-23(24)29/h4-7,12-16,20-21H,3,8-11,30H2,1-2H3,(H,33,35)(H,31,32,34)
InChIKeyVOZLKMWADLTPHQ-UHFFFAOYSA-N
XLogP5.40
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.12
LogP ≤ 55.40
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]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 137351762) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is VOZLKMWADLTPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3S/c1-3-17-14-18(15-19-16-31-28(34-26(17)19)32-21-10-8-20(30)9-11-21)22-12-13-25(33-27(22)38-2)35-39(36,37)24-7-5-4-6-23(24)29/h4-7,12-16,20-21H,3,8-11,30H2,1-2H3,(H,33,35)(H,31,32,34).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 567.12 g/mol, XLogP of 5.40, 8 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]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).