6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C31H28ClN9O2S — CID 176692749

About 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692749) has the molecular formula C31H28ClN9O2S and a molecular weight of 626.15 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692749
• Molecular Formula: C31H28ClN9O2S
• Molecular Weight: 626.15 g/mol
• Exact Mass: 625.18
• IUPAC Name: 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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(N3Cc4cn(-c5ccc(C#N)cc5)nc4C3)nc12
• InChI: InChI=1S/C31H28ClN9O2S/c1-17-11-22(18(2)34-24-9-10-26(32)35-28(24)29(42)38-44-4)27-23(12-17)30(43)39(3)31(36-27)40-14-20-15-41(37-25(20)16-40)21-7-5-19(13-33)6-8-21/h5-12,15,18,34H,14,16H2,1-4H3,(H,38,42)
• InChIKey: ZLCIBUITZMRBPY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 133.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.15
LogP ≤ 5	5.05
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-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692749) is 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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(N3Cc4cn(-c5ccc(C#N)cc5)nc4C3)nc12.

What is the InChIKey of 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is ZLCIBUITZMRBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN9O2S/c1-17-11-22(18(2)34-24-9-10-26(32)35-28(24)29(42)38-44-4)27-23(12-17)30(43)39(3)31(36-27)40-14-20-15-41(37-25(20)16-40)21-7-5-19(13-33)6-8-21/h5-12,15,18,34H,14,16H2,1-4H3,(H,38,42).

What are the key properties of 6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[1-[2-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 626.15 g/mol, XLogP of 5.05, 7 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-[2-(4-cyanophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).