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

C28H30Cl2N8O4S — CID 176692762

About 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-chloropyrimidin-2-yl)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-chloropyrimidin-2-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 176692762) has the molecular formula C28H30Cl2N8O4S and a molecular weight of 645.57 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-chloropyrimidin-2-yl)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-chloropyrimidin-2-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 176692762
• Molecular Formula: C28H30Cl2N8O4S
• Molecular Weight: 645.57 g/mol
• Exact Mass: 644.15
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-chloropyrimidin-2-yl)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](c4ncc(Cl)cn4)C3)n(C)c(=O)c2c1
• InChI: InChI=1S/C28H30Cl2N8O4S/c1-15-10-19(16(2)33-21-7-8-22(30)34-24(21)26(39)36-43(4,41)42)23-20(11-15)27(40)37(3)28(35-23)38-9-5-6-17(14-38)25-31-12-18(29)13-32-25/h7-8,10-13,16-17,33H,5-6,9,14H2,1-4H3,(H,36,39)/t16-,17+/m1/s1
• InChIKey: IZEAVVOKJKDXBS-SJORKVTESA-N
• XLogP: 3.98
• 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	645.57
LogP ≤ 5	3.98
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-chloropyrimidin-2-yl)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-chloropyrimidin-2-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 176692762) is 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-chloropyrimidin-2-yl)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-chloropyrimidin-2-yl)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-chloropyrimidin-2-yl)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](c4ncc(Cl)cn4)C3)n(C)c(=O)c2c1.

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

The InChIKey is IZEAVVOKJKDXBS-SJORKVTESA-N. The full InChI is InChI=1S/C28H30Cl2N8O4S/c1-15-10-19(16(2)33-21-7-8-22(30)34-24(21)26(39)36-43(4,41)42)23-20(11-15)27(40)37(3)28(35-23)38-9-5-6-17(14-38)25-31-12-18(29)13-32-25/h7-8,10-13,16-17,33H,5-6,9,14H2,1-4H3,(H,36,39)/t16-,17+/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-chloropyrimidin-2-yl)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-chloropyrimidin-2-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 645.57 g/mol, XLogP of 3.98, 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-chloropyrimidin-2-yl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 176692762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).