2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide

C28H30ClFN6O3S — CID 138676643

IUPAC2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C28H30ClFN6O3S/c1-36(2)20-11-9-19(10-12-20)32-28-31-16-18-14-17(8-13-24(18)33-28)21-15-23(30)26(34-27(21)39-3)35-40(37,38)25-7-5-4-6-22(25)29/h4-8,13-16,19-20H,9-12H2,1-3H3,(H,34,35)(H,31,32,33)
InChIKeyRBYURNRWCFIHFF-UHFFFAOYSA-N
MW585.11 g/mol
LogP5.58
Rot. Bonds8

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

2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (PubChem CID 138676643) has the molecular formula C28H30ClFN6O3S and a molecular weight of 585.11 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
PubChem CID138676643
Molecular FormulaC28H30ClFN6O3S
Molecular Weight585.11 g/mol
Exact Mass584.18
IUPAC Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C28H30ClFN6O3S/c1-36(2)20-11-9-19(10-12-20)32-28-31-16-18-14-17(8-13-24(18)33-28)21-15-23(30)26(34-27(21)39-3)35-40(37,38)25-7-5-4-6-22(25)29/h4-8,13-16,19-20H,9-12H2,1-3H3,(H,34,35)(H,31,32,33)
InChIKeyRBYURNRWCFIHFF-UHFFFAOYSA-N
XLogP5.58
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (CID 138676643) is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The InChIKey is RBYURNRWCFIHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O3S/c1-36(2)20-11-9-19(10-12-20)32-28-31-16-18-14-17(8-13-24(18)33-28)21-15-23(30)26(34-27(21)39-3)35-40(37,38)25-7-5-4-6-22(25)29/h4-8,13-16,19-20H,9-12H2,1-3H3,(H,34,35)(H,31,32,33).
What are the key properties of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide has a molecular weight of 585.11 g/mol, XLogP of 5.58, 8 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)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138676643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).