6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

C30H31ClN8O4S — CID 177116492

About 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 177116492) has the molecular formula C30H31ClN8O4S and a molecular weight of 635.15 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 177116492
• Molecular Formula: C30H31ClN8O4S
• Molecular Weight: 635.15 g/mol
• Exact Mass: 634.19
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2nc(N3CCC[C@@H](c4cncc(C#N)c4)C3)n(C)c(=O)c2c1
• InChI: InChI=1S/C30H31ClN8O4S/c1-17-10-22(18(2)34-24-7-8-25(31)35-27(24)28(40)37-44(4,42)43)26-23(11-17)29(41)38(3)30(36-26)39-9-5-6-20(16-39)21-12-19(13-32)14-33-15-21/h7-8,10-12,14-15,18,20,34H,5-6,9,16H2,1-4H3,(H,37,40)/t18-,20-/m1/s1
• InChIKey: HZBKSAQBJAWKIX-UYAOXDASSA-N
• XLogP: 3.80
• TPSA: 162.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.15
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 177116492) is 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2nc(N3CCC[C@@H](c4cncc(C#N)c4)C3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is HZBKSAQBJAWKIX-UYAOXDASSA-N. The full InChI is InChI=1S/C30H31ClN8O4S/c1-17-10-22(18(2)34-24-7-8-25(31)35-27(24)28(40)37-44(4,42)43)26-23(11-17)29(41)38(3)30(36-26)39-9-5-6-20(16-39)21-12-19(13-32)14-33-15-21/h7-8,10-12,14-15,18,20,34H,5-6,9,16H2,1-4H3,(H,37,40)/t18-,20-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 635.15 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 177116492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).