6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine

C27H28ClN5OS — CID 142488891

IUPAC6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine
SMILESCOc1nc(NSc2ccccc2Cl)ccc1-c1cc2cnc(NC3CCCCC3)nc2cc1C
InChIInChI=1S/C27H28ClN5OS/c1-17-14-23-18(16-29-27(31-23)30-19-8-4-3-5-9-19)15-21(17)20-12-13-25(32-26(20)34-2)33-35-24-11-7-6-10-22(24)28/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyQFODLBXAFZWTGV-UHFFFAOYSA-N
MW506.08 g/mol
LogP7.53
Rot. Bonds7

About 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine

6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine (PubChem CID 142488891) has the molecular formula C27H28ClN5OS and a molecular weight of 506.08 g/mol. Its IUPAC name is 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine.

Molecular Properties

Compound Name6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine
PubChem CID142488891
Molecular FormulaC27H28ClN5OS
Molecular Weight506.08 g/mol
Exact Mass505.17
IUPAC Name6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine
SMILESCOc1nc(NSc2ccccc2Cl)ccc1-c1cc2cnc(NC3CCCCC3)nc2cc1C
InChIInChI=1S/C27H28ClN5OS/c1-17-14-23-18(16-29-27(31-23)30-19-8-4-3-5-9-19)15-21(17)20-12-13-25(32-26(20)34-2)33-35-24-11-7-6-10-22(24)28/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyQFODLBXAFZWTGV-UHFFFAOYSA-N
XLogP7.53
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.08
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine?
The IUPAC name of 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine (CID 142488891) is 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine.
What is the SMILES notation for 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine?
The canonical SMILES for 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine is COc1nc(NSc2ccccc2Cl)ccc1-c1cc2cnc(NC3CCCCC3)nc2cc1C.
What is the InChIKey of 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine?
The InChIKey is QFODLBXAFZWTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5OS/c1-17-14-23-18(16-29-27(31-23)30-19-8-4-3-5-9-19)15-21(17)20-12-13-25(32-26(20)34-2)33-35-24-11-7-6-10-22(24)28/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine?
6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine has a molecular weight of 506.08 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-methylquinazolin-2-amine is sourced from PubChem (CID 142488891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).