6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C29H33ClN8O3S — CID 176692485

About 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692485) has the molecular formula C29H33ClN8O3S and a molecular weight of 609.16 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692485
• Molecular Formula: C29H33ClN8O3S
• Molecular Weight: 609.16 g/mol
• Exact Mass: 608.21
• IUPAC Name: 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: COc1c(C2C3CN(c4nc5c(C(C)Nc6ccc(Cl)nc6C(=O)NSC)cc(C)cc5c(=O)n4C)CC32)cnn1C
• InChI: InChI=1S/C29H33ClN8O3S/c1-14-9-16(15(2)32-21-7-8-22(30)33-25(21)26(39)35-42-6)24-17(10-14)27(40)36(3)29(34-24)38-12-19-20(13-38)23(19)18-11-31-37(4)28(18)41-5/h7-11,15,19-20,23,32H,12-13H2,1-6H3,(H,35,39)
• InChIKey: KPMNXRMQQAATSG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.16
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692485) is 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is COc1c(C2C3CN(c4nc5c(C(C)Nc6ccc(Cl)nc6C(=O)NSC)cc(C)cc5c(=O)n4C)CC32)cnn1C.

What is the InChIKey of 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is KPMNXRMQQAATSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O3S/c1-14-9-16(15(2)32-21-7-8-22(30)33-25(21)26(39)35-42-6)24-17(10-14)27(40)36(3)29(34-24)38-12-19-20(13-38)23(19)18-11-31-37(4)28(18)41-5/h7-11,15,19-20,23,32H,12-13H2,1-6H3,(H,35,39).

What are the key properties of 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 609.16 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[2-[6-(5-methoxy-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).