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

C29H31ClN8O2S — CID 176691938

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

6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176691938) has the molecular formula C29H31ClN8O2S and a molecular weight of 591.14 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176691938
• Molecular Formula: C29H31ClN8O2S
• Molecular Weight: 591.14 g/mol
• Exact Mass: 590.20
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C3C4CN(c5cnc(C)nc5)CC43)nc12
• InChI: InChI=1S/C29H31ClN8O2S/c1-14-8-18(15(2)33-22-6-7-23(30)34-26(22)28(39)36-41-5)25-19(9-14)29(40)37(4)27(35-25)24-20-12-38(13-21(20)24)17-10-31-16(3)32-11-17/h6-11,15,20-21,24,33H,12-13H2,1-5H3,(H,36,39)
• InChIKey: PDPWZADEAIDWST-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.14
LogP ≤ 5	4.42
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-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176691938) is 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C3C4CN(c5cnc(C)nc5)CC43)nc12.

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

The InChIKey is PDPWZADEAIDWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN8O2S/c1-14-8-18(15(2)33-22-6-7-23(30)34-26(22)28(39)36-41-5)25-19(9-14)29(40)37(4)27(35-25)24-20-12-38(13-21(20)24)17-10-31-16(3)32-11-17/h6-11,15,20-21,24,33H,12-13H2,1-5H3,(H,36,39).

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

6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 591.14 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3,6-dimethyl-2-[3-(2-methylpyrimidin-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176691938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).