4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine

C29H32ClN5O3S — CID 147554341

About 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine

4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine (PubChem CID 147554341) has the molecular formula C29H32ClN5O3S and a molecular weight of 566.13 g/mol. Its IUPAC name is 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
• PubChem CID: 147554341
• Molecular Formula: C29H32ClN5O3S
• Molecular Weight: 566.13 g/mol
• Exact Mass: 565.19
• IUPAC Name: 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
• SMILES: CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N)CC3)nc12
• InChI: InChI=1S/C29H32ClN5O3S/c1-3-18-14-19(15-20-16-32-29(35-27(18)20)34-22-10-8-21(31)9-11-22)24-13-12-23(33-28(24)38-2)17-39(36,37)26-7-5-4-6-25(26)30/h4-7,12-16,21-22H,3,8-11,17,31H2,1-2H3,(H,32,34,35)
• InChIKey: FRJRTUQMAMVSLQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.13
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine?

The IUPAC name of 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine (CID 147554341) is 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine.

What is the SMILES notation for 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N)CC3)nc12.

What is the InChIKey of 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine?

The InChIKey is FRJRTUQMAMVSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3S/c1-3-18-14-19(15-20-16-32-29(35-27(18)20)34-22-10-8-21(31)9-11-22)24-13-12-23(33-28(24)38-2)17-39(36,37)26-7-5-4-6-25(26)30/h4-7,12-16,21-22H,3,8-11,17,31H2,1-2H3,(H,32,34,35).

What are the key properties of 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine?

4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 566.13 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 147554341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).