6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

C25H24ClFN6O3 — CID 58395708

About 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 58395708) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58395708
• Molecular Formula: C25H24ClFN6O3
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.16
• IUPAC Name: 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
• SMILES: COn1c(=O)c(-c2c(F)cccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(CO)c3)nc21
• InChI: InChI=1S/C25H24ClFN6O3/c1-36-33-23-15(12-18(24(33)35)22-19(26)3-2-4-20(22)27)13-29-25(31-23)30-17-5-6-21(16(11-17)14-34)32-9-7-28-8-10-32/h2-6,11-13,28,34H,7-10,14H2,1H3,(H,29,30,31)
• InChIKey: IOOWWENVMRLSCF-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (CID 58395708) is 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(F)cccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(CO)c3)nc21.

What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IOOWWENVMRLSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c1-36-33-23-15(12-18(24(33)35)22-19(26)3-2-4-20(22)27)13-29-25(31-23)30-17-5-6-21(16(11-17)14-34)32-9-7-28-8-10-32/h2-6,11-13,28,34H,7-10,14H2,1H3,(H,29,30,31).

What are the key properties of 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 510.96 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58395708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).