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

C28H33ClN8O2S — CID 176693020

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

6-chloro-3-[1-[3,6-dimethyl-2-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176693020) has the molecular formula C28H33ClN8O2S and a molecular weight of 581.15 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-2-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-2-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176693020
• Molecular Formula: C28H33ClN8O2S
• Molecular Weight: 581.15 g/mol
• Exact Mass: 580.21
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-2-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C3CCN(c4ccn(C)n4)CC3)nc12
• InChI: InChI=1S/C28H33ClN8O2S/c1-16-14-19(17(2)30-21-6-7-22(29)31-25(21)27(38)34-40-5)24-20(15-16)28(39)36(4)26(32-24)18-8-12-37(13-9-18)23-10-11-35(3)33-23/h6-7,10-11,14-15,17-18,30H,8-9,12-13H2,1-5H3,(H,34,38)
• InChIKey: CXSKDCAUPQIERZ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.15
LogP ≤ 5	4.59
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-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176693020) is 6-chloro-3-[1-[3,6-dimethyl-2-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-2-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C3CCN(c4ccn(C)n4)CC3)nc12.

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

The InChIKey is CXSKDCAUPQIERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O2S/c1-16-14-19(17(2)30-21-6-7-22(29)31-25(21)27(38)34-40-5)24-20(15-16)28(39)36(4)26(32-24)18-8-12-37(13-9-18)23-10-11-35(3)33-23/h6-7,10-11,14-15,17-18,30H,8-9,12-13H2,1-5H3,(H,34,38).

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

6-chloro-3-[1-[3,6-dimethyl-2-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 581.15 g/mol, XLogP of 4.59, 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-[1-(1-methylpyrazol-3-yl)piperidin-4-yl]-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176693020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).