4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

C34H29F2N7O5 — CID 22225273

About 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid

4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (PubChem CID 22225273) has the molecular formula C34H29F2N7O5 and a molecular weight of 653.65 g/mol. Its IUPAC name is 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
• PubChem CID: 22225273
• Molecular Formula: C34H29F2N7O5
• Molecular Weight: 653.65 g/mol
• Exact Mass: 653.22
• IUPAC Name: 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
• SMILES: Cc1nc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C34H29F2N7O5/c1-20-26-11-13-29(44)43(25-9-6-22(7-10-25)31(45)37-19-21-2-4-23(5-3-21)32(46)47)30(26)40-33(38-20)41-14-16-42(17-15-41)34(48)39-24-8-12-27(35)28(36)18-24/h2-13,18H,14-17,19H2,1H3,(H,37,45)(H,39,48)(H,46,47)
• InChIKey: KVNKZXQWQGHXIR-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid (CID 22225273) is 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is Cc1nc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

The InChIKey is KVNKZXQWQGHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N7O5/c1-20-26-11-13-29(44)43(25-9-6-22(7-10-25)31(45)37-19-21-2-4-23(5-3-21)32(46)47)30(26)40-33(38-20)41-14-16-42(17-15-41)34(48)39-24-8-12-27(35)28(36)18-24/h2-13,18H,14-17,19H2,1H3,(H,37,45)(H,39,48)(H,46,47).

What are the key properties of 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid?

4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 653.65 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 22225273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).