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

IUPAC1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCOC(COc1nc(N2CCCC(C)(O)C2)c2cnc(Cl)c(F)c2n1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=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
InChIKeySPAOMMGLJWKJME-UHFFFAOYSA-N
MW559.09 g/mol
LogP3.38
Rot. Bonds9

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 Name1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID175603067
Molecular FormulaC28H36ClFN6O3
Molecular Weight559.09 g/mol
Exact Mass558.25
IUPAC Name1-[2-[3-(4-benzylpiperazin-1-yl)-2-methoxypropoxy]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCOC(COc1nc(N2CCCC(C)(O)C2)c2cnc(Cl)c(F)c2n1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=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
InChIKeySPAOMMGLJWKJME-UHFFFAOYSA-N
XLogP3.38
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).