6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole

C27H36ClN8O2PS — CID 176692032

About 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole

6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole (PubChem CID 176692032) has the molecular formula C27H36ClN8O2PS and a molecular weight of 603.13 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole
• PubChem CID: 176692032
• Molecular Formula: C27H36ClN8O2PS
• Molecular Weight: 603.13 g/mol
• Exact Mass: 602.21
• IUPAC Name: 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole
• SMILES: CCPCN(C)c1nc2c(C(C)Nc3ccc(Cl)nc3C(=O)NSC)cc(C)cc2c(=O)n1C.Cn1cccn1
• InChI: InChI=1S/C23H30ClN6O2PS.C4H6N2/c1-7-33-12-29(4)23-27-19-15(10-13(2)11-16(19)22(32)30(23)5)14(3)25-17-8-9-18(24)26-20(17)21(31)28-34-6;1-6-4-2-3-5-6/h8-11,14,25,33H,7,12H2,1-6H3,(H,28,31);2-4H,1H3
• InChIKey: DTQYDLGKIUWCTQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.13
LogP ≤ 5	4.98
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': 'phosphor', '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-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole?

The IUPAC name of 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole (CID 176692032) is 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole.

What is the SMILES notation for 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole?

The canonical SMILES for 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole is CCPCN(C)c1nc2c(C(C)Nc3ccc(Cl)nc3C(=O)NSC)cc(C)cc2c(=O)n1C.Cn1cccn1.

What is the InChIKey of 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole?

The InChIKey is DTQYDLGKIUWCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN6O2PS.C4H6N2/c1-7-33-12-29(4)23-27-19-15(10-13(2)11-16(19)22(32)30(23)5)14(3)25-17-8-9-18(24)26-20(17)21(31)28-34-6;1-6-4-2-3-5-6/h8-11,14,25,33H,7,12H2,1-6H3,(H,28,31);2-4H,1H3.

What are the key properties of 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole?

6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole has a molecular weight of 603.13 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[2-[ethylphosphanylmethyl(methyl)amino]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide;1-methylpyrazole is sourced from PubChem (CID 176692032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).