N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide

C32H44FN5O4 — CID 155530475

About N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide

N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide (PubChem CID 155530475) has the molecular formula C32H44FN5O4 and a molecular weight of 581.73 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide
• PubChem CID: 155530475
• Molecular Formula: C32H44FN5O4
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.34
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide
• SMILES: CCOc1ccc(-n2c(C(C)N(CC3CCN(C)CC3)C(=O)CCCOCCCCF)nc3ncccc3c2=O)cc1
• InChI: InChI=1S/C32H44FN5O4/c1-4-42-27-13-11-26(12-14-27)38-31(35-30-28(32(38)40)9-7-18-34-30)24(2)37(23-25-15-19-36(3)20-16-25)29(39)10-8-22-41-21-6-5-17-33/h7,9,11-14,18,24-25H,4-6,8,10,15-17,19-23H2,1-3H3
• InChIKey: UEQLEKKNUAOBAU-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide?

The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide (CID 155530475) is N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide.

What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide?

The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide is CCOc1ccc(-n2c(C(C)N(CC3CCN(C)CC3)C(=O)CCCOCCCCF)nc3ncccc3c2=O)cc1.

What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide?

The InChIKey is UEQLEKKNUAOBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN5O4/c1-4-42-27-13-11-26(12-14-27)38-31(35-30-28(32(38)40)9-7-18-34-30)24(2)37(23-25-15-19-36(3)20-16-25)29(39)10-8-22-41-21-6-5-17-33/h7,9,11-14,18,24-25H,4-6,8,10,15-17,19-23H2,1-3H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide?

N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide has a molecular weight of 581.73 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-(4-fluorobutoxy)-N-[(1-methylpiperidin-4-yl)methyl]butanamide is sourced from PubChem (CID 155530475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).