2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide

C31H36ClFN6O3S — CID 137351924

IUPAC2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(C)(N(C)C)CC3)nc12
InChIInChI=1S/C31H36ClFN6O3S/c1-6-19-15-20(16-21-18-34-30(36-27(19)21)35-22-11-13-31(2,14-12-22)39(3)4)23-17-25(33)28(37-29(23)42-5)38-43(40,41)26-10-8-7-9-24(26)32/h7-10,15-18,22H,6,11-14H2,1-5H3,(H,37,38)(H,34,35,36)
InChIKeyHRSXJLXHGCSRIN-UHFFFAOYSA-N
MW627.19 g/mol
LogP6.53
Rot. Bonds9

About 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (PubChem CID 137351924) has the molecular formula C31H36ClFN6O3S and a molecular weight of 627.19 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
PubChem CID137351924
Molecular FormulaC31H36ClFN6O3S
Molecular Weight627.19 g/mol
Exact Mass626.22
IUPAC Name2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(C)(N(C)C)CC3)nc12
InChIInChI=1S/C31H36ClFN6O3S/c1-6-19-15-20(16-21-18-34-30(36-27(19)21)35-22-11-13-31(2,14-12-22)39(3)4)23-17-25(33)28(37-29(23)42-5)38-43(40,41)26-10-8-7-9-24(26)32/h7-10,15-18,22H,6,11-14H2,1-5H3,(H,37,38)(H,34,35,36)
InChIKeyHRSXJLXHGCSRIN-UHFFFAOYSA-N
XLogP6.53
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.19
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (CID 137351924) is 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is CCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(C)(N(C)C)CC3)nc12.
What is the InChIKey of 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The InChIKey is HRSXJLXHGCSRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN6O3S/c1-6-19-15-20(16-21-18-34-30(36-27(19)21)35-22-11-13-31(2,14-12-22)39(3)4)23-17-25(33)28(37-29(23)42-5)38-43(40,41)26-10-8-7-9-24(26)32/h7-10,15-18,22H,6,11-14H2,1-5H3,(H,37,38)(H,34,35,36).
What are the key properties of 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide has a molecular weight of 627.19 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[[4-(dimethylamino)-4-methylcyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 137351924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).