3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid

C27H27F2N5O3 — CID 57434643

IUPAC3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid
SMILESCCN(CC)CCCNc1nc(-c2cccc(C(=O)O)c2)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C27H27F2N5O3/c1-3-33(4-2)15-7-14-30-27-31-23(17-8-5-9-18(16-17)26(36)37)19-12-13-22(35)34(25(19)32-27)24-20(28)10-6-11-21(24)29/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,36,37)(H,30,31,32)
InChIKeyZEBGVXFSIYFORF-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.57
Rot. Bonds10

About 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid (PubChem CID 57434643) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid
PubChem CID57434643
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid
SMILESCCN(CC)CCCNc1nc(-c2cccc(C(=O)O)c2)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C27H27F2N5O3/c1-3-33(4-2)15-7-14-30-27-31-23(17-8-5-9-18(16-17)26(36)37)19-12-13-22(35)34(25(19)32-27)24-20(28)10-6-11-21(24)29/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,36,37)(H,30,31,32)
InChIKeyZEBGVXFSIYFORF-UHFFFAOYSA-N
XLogP4.57
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid (CID 57434643) is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid is CCN(CC)CCCNc1nc(-c2cccc(C(=O)O)c2)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid?
The InChIKey is ZEBGVXFSIYFORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-3-33(4-2)15-7-14-30-27-31-23(17-8-5-9-18(16-17)26(36)37)19-12-13-22(35)34(25(19)32-27)24-20(28)10-6-11-21(24)29/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,36,37)(H,30,31,32).
What are the key properties of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid?
3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid has a molecular weight of 507.54 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 57434643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).