3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide

C24H27ClN6O2S — CID 176692742

About 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide

3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692742) has the molecular formula C24H27ClN6O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692742
• Molecular Formula: C24H27ClN6O2S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.16
• IUPAC Name: 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C3C4CNCC43)nc12
• InChI: InChI=1S/C24H27ClN6O2S/c1-11-7-13(12(2)27-17-5-6-18(25)28-21(17)23(32)30-34-4)20-14(8-11)24(33)31(3)22(29-20)19-15-9-26-10-16(15)19/h5-8,12,15-16,19,26-27H,9-10H2,1-4H3,(H,30,32)
• InChIKey: WGVMLTBCBJYLNK-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide (CID 176692742) is 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C3C4CNCC43)nc12.

What is the InChIKey of 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is WGVMLTBCBJYLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2S/c1-11-7-13(12(2)27-17-5-6-18(25)28-21(17)23(32)30-34-4)20-14(8-11)24(33)31(3)22(29-20)19-15-9-26-10-16(15)19/h5-8,12,15-16,19,26-27H,9-10H2,1-4H3,(H,30,32).

What are the key properties of 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide?

3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 499.04 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(3-azabicyclo[3.1.0]hexan-6-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloro-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).