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

C30H32ClFN8O2S — CID 176692301

About 6-chloro-3-[1-[2-[6-(1-cyclopropyl-4-fluoropyrazol-3-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-(1-cyclopropyl-4-fluoropyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692301) has the molecular formula C30H32ClFN8O2S and a molecular weight of 623.16 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-[6-(1-cyclopropyl-4-fluoropyrazol-3-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-(1-cyclopropyl-4-fluoropyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692301
• Molecular Formula: C30H32ClFN8O2S
• Molecular Weight: 623.16 g/mol
• Exact Mass: 622.20
• IUPAC Name: 6-chloro-3-[1-[2-[6-(1-cyclopropyl-4-fluoropyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CC4C(C3)C4c3nn(C4CC4)cc3F)nc12
• InChI: InChI=1S/C30H32ClFN8O2S/c1-14-9-17(15(2)33-22-7-8-23(31)34-27(22)28(41)37-43-4)25-18(10-14)29(42)38(3)30(35-25)39-11-19-20(12-39)24(19)26-21(32)13-40(36-26)16-5-6-16/h7-10,13,15-16,19-20,24,33H,5-6,11-12H2,1-4H3,(H,37,41)
• InChIKey: QDLVHGORVOJLRL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.16
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(1-cyclopropyl-4-fluoropyrazol-3-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-(1-cyclopropyl-4-fluoropyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692301) is 6-chloro-3-[1-[2-[6-(1-cyclopropyl-4-fluoropyrazol-3-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-(1-cyclopropyl-4-fluoropyrazol-3-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-(1-cyclopropyl-4-fluoropyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CC4C(C3)C4c3nn(C4CC4)cc3F)nc12.

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

The InChIKey is QDLVHGORVOJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN8O2S/c1-14-9-17(15(2)33-22-7-8-23(31)34-27(22)28(41)37-43-4)25-18(10-14)29(42)38(3)30(35-25)39-11-19-20(12-39)24(19)26-21(32)13-40(36-26)16-5-6-16/h7-10,13,15-16,19-20,24,33H,5-6,11-12H2,1-4H3,(H,37,41).

What are the key properties of 6-chloro-3-[1-[2-[6-(1-cyclopropyl-4-fluoropyrazol-3-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-(1-cyclopropyl-4-fluoropyrazol-3-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 623.16 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[2-[6-(1-cyclopropyl-4-fluoropyrazol-3-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 176692301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).