6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde

C34H42N8O5 — CID 145330774

About 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde

6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde (PubChem CID 145330774) has the molecular formula C34H42N8O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde.

Molecular Properties

• Compound Name: 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde
• PubChem CID: 145330774
• Molecular Formula: C34H42N8O5
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.33
• IUPAC Name: 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2n(C2CCCC2)c1=O.Cc1ccc(C=O)cc1.O=CNO
• InChI: InChI=1S/C25H31N7O2.C8H8O.CH3NO2/c1-16-20-15-27-25(28-21-9-8-19(14-26-21)31-12-10-30(3)11-13-31)29-23(20)32(18-6-4-5-7-18)24(34)22(16)17(2)33;1-7-2-4-8(6-9)5-3-7;3-1-2-4/h8-9,14-15,18H,4-7,10-13H2,1-3H3,(H,26,27,28,29);2-6H,1H3;1,4H,(H,2,3)
• InChIKey: LIBNCPBZOVSVKZ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 162.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde?

The IUPAC name of 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde (CID 145330774) is 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde.

What is the SMILES notation for 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde?

The canonical SMILES for 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2n(C2CCCC2)c1=O.Cc1ccc(C=O)cc1.O=CNO.

What is the InChIKey of 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde?

The InChIKey is LIBNCPBZOVSVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2.C8H8O.CH3NO2/c1-16-20-15-27-25(28-21-9-8-19(14-26-21)31-12-10-30(3)11-13-31)29-23(20)32(18-6-4-5-7-18)24(34)22(16)17(2)33;1-7-2-4-8(6-9)5-3-7;3-1-2-4/h8-9,14-15,18H,4-7,10-13H2,1-3H3,(H,26,27,28,29);2-6H,1H3;1,4H,(H,2,3).

What are the key properties of 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde?

6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde has a molecular weight of 642.76 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;N-hydroxyformamide;4-methylbenzaldehyde is sourced from PubChem (CID 145330774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).