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

C28H29F2N5O3 — CID 57434562

IUPAC3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C28H29F2N5O3/c1-4-34(5-2)15-7-14-31-28-32-24(20-16-18(27(37)38)11-10-17(20)3)19-12-13-23(36)35(26(19)33-28)25-21(29)8-6-9-22(25)30/h6,8-13,16H,4-5,7,14-15H2,1-3H3,(H,37,38)(H,31,32,33)
InChIKeySDCUGUVQADIPSH-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.88
Rot. Bonds10

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

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid (PubChem CID 57434562) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid
PubChem CID57434562
Molecular FormulaC28H29F2N5O3
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C28H29F2N5O3/c1-4-34(5-2)15-7-14-31-28-32-24(20-16-18(27(37)38)11-10-17(20)3)19-12-13-23(36)35(26(19)33-28)25-21(29)8-6-9-22(25)30/h6,8-13,16H,4-5,7,14-15H2,1-3H3,(H,37,38)(H,31,32,33)
InChIKeySDCUGUVQADIPSH-UHFFFAOYSA-N
XLogP4.88
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.88
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]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid (CID 57434562) is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid is CCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)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]-4-methylbenzoic acid?
The InChIKey is SDCUGUVQADIPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-4-34(5-2)15-7-14-31-28-32-24(20-16-18(27(37)38)11-10-17(20)3)19-12-13-23(36)35(26(19)33-28)25-21(29)8-6-9-22(25)30/h6,8-13,16H,4-5,7,14-15H2,1-3H3,(H,37,38)(H,31,32,33).
What are the key properties of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid?
3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid has a molecular weight of 521.57 g/mol, XLogP of 4.88, 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]-4-methylbenzoic acid is sourced from PubChem (CID 57434562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).