N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C25H22F2N6O3S — CID 6616997

About N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 6616997) has the molecular formula C25H22F2N6O3S and a molecular weight of 524.55 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 6616997
• Molecular Formula: C25H22F2N6O3S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.14
• IUPAC Name: N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(F)cc2F)sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c12
• InChI: InChI=1S/C25H22F2N6O3S/c1-15-21-24(37-22(15)23(35)30-18-6-5-16(26)12-17(18)27)29-14-33(25(21)36)13-20(34)32-10-8-31(9-11-32)19-4-2-3-7-28-19/h2-7,12,14H,8-11,13H2,1H3,(H,30,35)
• InChIKey: BBTDEWUNZSVFMH-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 6616997) is N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(F)cc2F)sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c12.

What is the InChIKey of N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is BBTDEWUNZSVFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O3S/c1-15-21-24(37-22(15)23(35)30-18-6-5-16(26)12-17(18)27)29-14-33(25(21)36)13-20(34)32-10-8-31(9-11-32)19-4-2-3-7-28-19/h2-7,12,14H,8-11,13H2,1H3,(H,30,35).

What are the key properties of N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 6616997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).