4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide

C34H30F2N6O3 — CID 22225420

About 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide

4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide (PubChem CID 22225420) has the molecular formula C34H30F2N6O3 and a molecular weight of 608.65 g/mol. Its IUPAC name is 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide
• PubChem CID: 22225420
• Molecular Formula: C34H30F2N6O3
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.23
• IUPAC Name: 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide
• SMILES: CC(=O)c1ccc(N2CCN(c3nc(C)c4ccc(=O)n(-c5ccc(C(=O)NCc6ccc(F)cc6F)cc5)c4n3)CC2)cc1
• InChI: InChI=1S/C34H30F2N6O3/c1-21-29-13-14-31(44)42(28-11-6-24(7-12-28)33(45)37-20-25-3-8-26(35)19-30(25)36)32(29)39-34(38-21)41-17-15-40(16-18-41)27-9-4-23(5-10-27)22(2)43/h3-14,19H,15-18,20H2,1-2H3,(H,37,45)
• InChIKey: NKVIEWLHZUEZPN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide?

The IUPAC name of 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide (CID 22225420) is 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide.

What is the SMILES notation for 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide?

The canonical SMILES for 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide is CC(=O)c1ccc(N2CCN(c3nc(C)c4ccc(=O)n(-c5ccc(C(=O)NCc6ccc(F)cc6F)cc5)c4n3)CC2)cc1.

What is the InChIKey of 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide?

The InChIKey is NKVIEWLHZUEZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N6O3/c1-21-29-13-14-31(44)42(28-11-6-24(7-12-28)33(45)37-20-25-3-8-26(35)19-30(25)36)32(29)39-34(38-21)41-17-15-40(16-18-41)27-9-4-23(5-10-27)22(2)43/h3-14,19H,15-18,20H2,1-2H3,(H,37,45).

What are the key properties of 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide?

4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide has a molecular weight of 608.65 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide is sourced from PubChem (CID 22225420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).