6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane

C31H39ClN8O2S — CID 176692986

About 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane

6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane (PubChem CID 176692986) has the molecular formula C31H39ClN8O2S and a molecular weight of 623.23 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane
• PubChem CID: 176692986
• Molecular Formula: C31H39ClN8O2S
• Molecular Weight: 623.23 g/mol
• Exact Mass: 622.26
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane
• SMILES: C.CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CC4CC(c5ccn(C)n5)CC4C3)nc12
• InChI: InChI=1S/C30H35ClN8O2S.CH4/c1-16-10-21(17(2)32-24-6-7-25(31)33-27(24)28(40)36-42-5)26-22(11-16)29(41)38(4)30(34-26)39-14-19-12-18(13-20(19)15-39)23-8-9-37(3)35-23;/h6-11,17-20,32H,12-15H2,1-5H3,(H,36,40);1H4
• InChIKey: VXJBFPNXBOWMRZ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.23
LogP ≤ 5	5.47
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-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane (CID 176692986) is 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane.

What is the SMILES notation for 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane?

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane is C.CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CC4CC(c5ccn(C)n5)CC4C3)nc12.

What is the InChIKey of 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane?

The InChIKey is VXJBFPNXBOWMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN8O2S.CH4/c1-16-10-21(17(2)32-24-6-7-25(31)33-27(24)28(40)36-42-5)26-22(11-16)29(41)38(4)30(34-26)39-14-19-12-18(13-20(19)15-39)23-8-9-37(3)35-23;/h6-11,17-20,32H,12-15H2,1-5H3,(H,36,40);1H4.

What are the key properties of 6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane?

6-chloro-3-[1-[3,6-dimethyl-2-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane has a molecular weight of 623.23 g/mol, XLogP of 5.47, 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-[5-(1-methylpyrazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;methane is sourced from PubChem (CID 176692986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).