1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C31H34ClF2N5O3S — CID 160902669

About 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 160902669) has the molecular formula C31H34ClF2N5O3S and a molecular weight of 630.16 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• PubChem CID: 160902669
• Molecular Formula: C31H34ClF2N5O3S
• Molecular Weight: 630.16 g/mol
• Exact Mass: 629.20
• IUPAC Name: 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• SMILES: CCc1c(F)c(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12
• InChI: InChI=1S/C31H34ClF2N5O3S/c1-5-21-28(34)22(14-18-16-35-31(38-29(18)21)36-19-10-12-20(13-11-19)39(2)3)23-15-25(33)26(37-30(23)42-4)17-43(40,41)27-9-7-6-8-24(27)32/h6-9,14-16,19-20H,5,10-13,17H2,1-4H3,(H,35,36,38)
• InChIKey: SPSHCEMMQBKKGQ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.16
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 160902669) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The canonical SMILES for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CCc1c(F)c(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.

What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The InChIKey is SPSHCEMMQBKKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N5O3S/c1-5-21-28(34)22(14-18-16-35-31(38-29(18)21)36-19-10-12-20(13-11-19)39(2)3)23-15-25(33)26(37-30(23)42-4)17-43(40,41)27-9-7-6-8-24(27)32/h6-9,14-16,19-20H,5,10-13,17H2,1-4H3,(H,35,36,38).

What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 630.16 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 160902669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).