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

C29H34ClN9O2S — CID 176692528

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

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692528) has the molecular formula C29H34ClN9O2S and a molecular weight of 608.17 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692528
• Molecular Formula: C29H34ClN9O2S
• Molecular Weight: 608.17 g/mol
• Exact Mass: 607.22
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CC4C(C3)C4c3cn(C(C)C)nn3)nc12
• InChI: InChI=1S/C29H34ClN9O2S/c1-14(2)39-13-22(34-36-39)24-19-11-38(12-20(19)24)29-33-25-17(9-15(3)10-18(25)28(41)37(29)5)16(4)31-21-7-8-23(30)32-26(21)27(40)35-42-6/h7-10,13-14,16,19-20,24,31H,11-12H2,1-6H3,(H,35,40)
• InChIKey: OEZBVBNYNGFCGD-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 122.86 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	608.17
LogP ≤ 5	4.49
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-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692528) is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CC4C(C3)C4c3cn(C(C)C)nn3)nc12.

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

The InChIKey is OEZBVBNYNGFCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9O2S/c1-14(2)39-13-22(34-36-39)24-19-11-38(12-20(19)24)29-33-25-17(9-15(3)10-18(25)28(41)37(29)5)16(4)31-21-7-8-23(30)32-26(21)27(40)35-42-6/h7-10,13-14,16,19-20,24,31H,11-12H2,1-6H3,(H,35,40).

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

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 608.17 g/mol, XLogP of 4.49, 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-[3,6-dimethyl-4-oxo-2-[6-(1-propan-2-yltriazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).