1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C28H36ClFN6O3 — CID 175603067

About 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 175603067) has the molecular formula C28H36ClFN6O3 and a molecular weight of 559.09 g/mol. Its IUPAC name is 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 175603067
• Molecular Formula: C28H36ClFN6O3
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.25
• IUPAC Name: 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: COC(COc1nc(N2CCCC(C)(O)C2)c2cnc(Cl)c(F)c2n1)CN1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C28H36ClFN6O3/c1-28(37)9-6-10-36(19-28)26-22-15-31-25(29)23(30)24(22)32-27(33-26)39-18-21(38-2)17-35-13-11-34(12-14-35)16-20-7-4-3-5-8-20/h3-5,7-8,15,21,37H,6,9-14,16-19H2,1-2H3
• InChIKey: SPAOMMGLJWKJME-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 87.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 175603067) is 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is COC(COc1nc(N2CCCC(C)(O)C2)c2cnc(Cl)c(F)c2n1)CN1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is SPAOMMGLJWKJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O3/c1-28(37)9-6-10-36(19-28)26-22-15-31-25(29)23(30)24(22)32-27(33-26)39-18-21(38-2)17-35-13-11-34(12-14-35)16-20-7-4-3-5-8-20/h3-5,7-8,15,21,37H,6,9-14,16-19H2,1-2H3.

What are the key properties of 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 559.09 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 175603067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).