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

C29H33ClN8O4S — CID 176691951

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

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 176691951) has the molecular formula C29H33ClN8O4S and a molecular weight of 625.16 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 176691951
• Molecular Formula: C29H33ClN8O4S
• Molecular Weight: 625.16 g/mol
• Exact Mass: 624.20
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-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](c4nccc(C)n4)C3)n(C)c(=O)c2c1
• InChI: InChI=1S/C29H33ClN8O4S/c1-16-13-20(18(3)33-22-8-9-23(30)34-25(22)27(39)36-43(5,41)42)24-21(14-16)28(40)37(4)29(35-24)38-12-6-7-19(15-38)26-31-11-10-17(2)32-26/h8-11,13-14,18-19,33H,6-7,12,15H2,1-5H3,(H,36,39)/t18-,19+/m1/s1
• InChIKey: NRMWFNCQPAFOGB-MOPGFXCFSA-N
• XLogP: 3.64
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.16
LogP ≤ 5	3.64
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-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 176691951) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-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](c4nccc(C)n4)C3)n(C)c(=O)c2c1.

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

The InChIKey is NRMWFNCQPAFOGB-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H33ClN8O4S/c1-16-13-20(18(3)33-22-8-9-23(30)34-25(22)27(39)36-43(5,41)42)24-21(14-16)28(40)37(4)29(35-24)38-12-6-7-19(15-38)26-31-11-10-17(2)32-26/h8-11,13-14,18-19,33H,6-7,12,15H2,1-5H3,(H,36,39)/t18-,19+/m1/s1.

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

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 625.16 g/mol, XLogP of 3.64, 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-[3,6-dimethyl-2-[(3S)-3-(4-methylpyrimidin-2-yl)piperidin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 176691951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).