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

C28H30ClF2N9O2S — CID 176692031

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

6-chloro-3-[1-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (PubChem CID 176692031) has the molecular formula C28H30ClF2N9O2S and a molecular weight of 630.13 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• PubChem CID: 176692031
• Molecular Formula: C28H30ClF2N9O2S
• Molecular Weight: 630.13 g/mol
• Exact Mass: 629.19
• IUPAC Name: 6-chloro-3-[1-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
• SMILES: CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCN(c4ccnc(C(F)F)n4)CC3)nc12
• InChI: InChI=1S/C28H30ClF2N9O2S/c1-15-13-17(16(2)33-19-5-6-20(29)34-23(19)26(41)37-43-4)22-18(14-15)27(42)38(3)28(36-22)40-11-9-39(10-12-40)21-7-8-32-25(35-21)24(30)31/h5-8,13-14,16,24,33H,9-12H2,1-4H3,(H,37,41)
• InChIKey: XLGDROZRIREFNM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 121.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.13
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide (CID 176692031) is 6-chloro-3-[1-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide.

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

The canonical SMILES for 6-chloro-3-[1-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is CSNC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(N3CCN(c4ccnc(C(F)F)n4)CC3)nc12.

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

The InChIKey is XLGDROZRIREFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N9O2S/c1-15-13-17(16(2)33-19-5-6-20(29)34-23(19)26(41)37-43-4)22-18(14-15)27(42)38(3)28(36-22)40-11-9-39(10-12-40)21-7-8-32-25(35-21)24(30)31/h5-8,13-14,16,24,33H,9-12H2,1-4H3,(H,37,41).

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

6-chloro-3-[1-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide has a molecular weight of 630.13 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[2-[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide is sourced from PubChem (CID 176692031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).