8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde

C23H25F2N7O2 — CID 145063259

About 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde

8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 145063259) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde
• PubChem CID: 145063259
• Molecular Formula: C23H25F2N7O2
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.20
• IUPAC Name: 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde
• SMILES: Cc1c(C=O)c(=O)n(C2CCCC2(F)F)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
• InChI: InChI=1S/C23H25F2N7O2/c1-14-16-12-28-22(29-19-5-4-15(11-27-19)31-9-7-26-8-10-31)30-20(16)32(21(34)17(14)13-33)18-3-2-6-23(18,24)25/h4-5,11-13,18,26H,2-3,6-10H2,1H3,(H,27,28,29,30)
• InChIKey: YDWRZIPGKDGMDH-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde?

The IUPAC name of 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde (CID 145063259) is 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde?

The canonical SMILES for 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde is Cc1c(C=O)c(=O)n(C2CCCC2(F)F)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12.

What is the InChIKey of 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde?

The InChIKey is YDWRZIPGKDGMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-14-16-12-28-22(29-19-5-4-15(11-27-19)31-9-7-26-8-10-31)30-20(16)32(21(34)17(14)13-33)18-3-2-6-23(18,24)25/h4-5,11-13,18,26H,2-3,6-10H2,1H3,(H,27,28,29,30).

What are the key properties of 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde?

8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 469.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,2-difluorocyclopentyl)-5-methyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 145063259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).