6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

C26H27ClN6O3S — CID 169269557

About 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 169269557) has the molecular formula C26H27ClN6O3S and a molecular weight of 539.06 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 169269557
• Molecular Formula: C26H27ClN6O3S
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.16
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3cnn4c3CNCC4)oc12
• InChI: InChI=1S/C26H27ClN6O3S/c1-13-9-16(15(3)30-19-5-6-21(27)31-22(19)26(35)32-37-4)25-17(10-13)23(34)14(2)24(36-25)18-11-29-33-8-7-28-12-20(18)33/h5-6,9-11,15,28,30H,7-8,12H2,1-4H3,(H,32,35)
• InChIKey: VKMJSRJSKSRKIN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 114.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 169269557) is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3cnn4c3CNCC4)oc12.

What is the InChIKey of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The InChIKey is VKMJSRJSKSRKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3S/c1-13-9-16(15(3)30-19-5-6-21(27)31-22(19)26(35)32-37-4)25-17(10-13)23(34)14(2)24(36-25)18-11-29-33-8-7-28-12-20(18)33/h5-6,9-11,15,28,30H,7-8,12H2,1-4H3,(H,32,35).

What are the key properties of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 539.06 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)chromen-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 169269557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).