6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide

C25H29ClN6O4S — CID 176692791

About 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide

6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide (PubChem CID 176692791) has the molecular formula C25H29ClN6O4S and a molecular weight of 545.07 g/mol. Its IUPAC name is 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide
• PubChem CID: 176692791
• Molecular Formula: C25H29ClN6O4S
• Molecular Weight: 545.07 g/mol
• Exact Mass: 544.17
• IUPAC Name: 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NSC2COC2)c2nc(N3CCOCC3)n(C)c(=O)c2c1
• InChI: InChI=1S/C25H29ClN6O4S/c1-14-10-17(21-18(11-14)24(34)31(3)25(29-21)32-6-8-35-9-7-32)15(2)27-19-4-5-20(26)28-22(19)23(33)30-37-16-12-36-13-16/h4-5,10-11,15-16,27H,6-9,12-13H2,1-3H3,(H,30,33)
• InChIKey: RUBPETHVJKLTPA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.07
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide (CID 176692791) is 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)NSC2COC2)c2nc(N3CCOCC3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide?

The InChIKey is RUBPETHVJKLTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4S/c1-14-10-17(21-18(11-14)24(34)31(3)25(29-21)32-6-8-35-9-7-32)15(2)27-19-4-5-20(26)28-22(19)23(33)30-37-16-12-36-13-16/h4-5,10-11,15-16,27H,6-9,12-13H2,1-3H3,(H,30,33).

What are the key properties of 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide?

6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide has a molecular weight of 545.07 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-N-(oxetan-3-ylsulfanyl)pyridine-2-carboxamide is sourced from PubChem (CID 176692791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).