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

C29H28ClN9O2S — CID 176692718

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

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692718) has the molecular formula C29H28ClN9O2S and a molecular weight of 602.12 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692718
• Molecular Formula: C29H28ClN9O2S
• Molecular Weight: 602.12 g/mol
• Exact Mass: 601.18
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3Cc4cn(-c5ccccn5)nc4C3)nc12
• InChI: InChI=1S/C29H28ClN9O2S/c1-16-11-19(17(2)32-21-8-9-23(30)33-26(21)27(40)36-42-4)25-20(12-16)28(41)37(3)29(34-25)38-13-18-14-39(35-22(18)15-38)24-7-5-6-10-31-24/h5-12,14,17,32H,13,15H2,1-4H3,(H,36,40)
• InChIKey: SEURGSMIXZHWMW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.12
LogP ≤ 5	4.57
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-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692718) is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3Cc4cn(-c5ccccn5)nc4C3)nc12.

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

The InChIKey is SEURGSMIXZHWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN9O2S/c1-16-11-19(17(2)32-21-8-9-23(30)33-26(21)27(40)36-42-4)25-20(12-16)28(41)37(3)29(34-25)38-13-18-14-39(35-22(18)15-38)24-7-5-6-10-31-24/h5-12,14,17,32H,13,15H2,1-4H3,(H,36,40).

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

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 602.12 g/mol, XLogP of 4.57, 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-[3,6-dimethyl-4-oxo-2-(2-pyridin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)quinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).