4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

C27H20ClFN6O2 — CID 11856491

IUPAC4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccc2c(Nc3ccncc3C(=O)O)nc(-c3cc(Cl)ccc3F)nc2n1
InChIInChI=1S/C27H20ClFN6O2/c1-35(15-16-5-3-2-4-6-16)23-10-8-18-24(31-22-11-12-30-14-20(22)27(36)37)33-26(34-25(18)32-23)19-13-17(28)7-9-21(19)29/h2-14H,15H2,1H3,(H,36,37)(H,30,31,32,33,34)
InChIKeyBOQALOCMYGFKDF-UHFFFAOYSA-N
MW514.95 g/mol
LogP5.96
Rot. Bonds7

About 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 11856491) has the molecular formula C27H20ClFN6O2 and a molecular weight of 514.95 g/mol. Its IUPAC name is 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID11856491
Molecular FormulaC27H20ClFN6O2
Molecular Weight514.95 g/mol
Exact Mass514.13
IUPAC Name4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccc2c(Nc3ccncc3C(=O)O)nc(-c3cc(Cl)ccc3F)nc2n1
InChIInChI=1S/C27H20ClFN6O2/c1-35(15-16-5-3-2-4-6-16)23-10-8-18-24(31-22-11-12-30-14-20(22)27(36)37)33-26(34-25(18)32-23)19-13-17(28)7-9-21(19)29/h2-14H,15H2,1H3,(H,36,37)(H,30,31,32,33,34)
InChIKeyBOQALOCMYGFKDF-UHFFFAOYSA-N
XLogP5.96
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 11856491) is 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is CN(Cc1ccccc1)c1ccc2c(Nc3ccncc3C(=O)O)nc(-c3cc(Cl)ccc3F)nc2n1.
What is the InChIKey of 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is BOQALOCMYGFKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O2/c1-35(15-16-5-3-2-4-6-16)23-10-8-18-24(31-22-11-12-30-14-20(22)27(36)37)33-26(34-25(18)32-23)19-13-17(28)7-9-21(19)29/h2-14H,15H2,1H3,(H,36,37)(H,30,31,32,33,34).
What are the key properties of 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 514.95 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 11856491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).