6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C24H29ClN6O2S — CID 176692268

About 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692268) has the molecular formula C24H29ClN6O2S and a molecular weight of 501.06 g/mol. Its IUPAC name is 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692268
• Molecular Formula: C24H29ClN6O2S
• Molecular Weight: 501.06 g/mol
• Exact Mass: 500.18
• IUPAC Name: 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCCCC3)nc12
• InChI: InChI=1S/C24H29ClN6O2S/c1-14-12-16(15(2)26-18-8-9-19(25)27-21(18)22(32)29-34-4)20-17(13-14)23(33)30(3)24(28-20)31-10-6-5-7-11-31/h8-9,12-13,15,26H,5-7,10-11H2,1-4H3,(H,29,32)
• InChIKey: AIJKWLVMGSGBCF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.06
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692268) is 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCCCC3)nc12.

What is the InChIKey of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is AIJKWLVMGSGBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2S/c1-14-12-16(15(2)26-18-8-9-19(25)27-21(18)22(32)29-34-4)20-17(13-14)23(33)30(3)24(28-20)31-10-6-5-7-11-31/h8-9,12-13,15,26H,5-7,10-11H2,1-4H3,(H,29,32).

What are the key properties of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 501.06 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).