5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

C25H28ClFN6O2 — CID 66838977

IUPAC5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)CNc1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2C)n1
InChIInChI=1S/C25H28ClFN6O2/c1-15(2)12-29-25-30-21(17-4-6-19(27)7-5-17)11-22(31-25)33-9-8-32(14-16(33)3)23-20(26)10-18(13-28-23)24(34)35/h4-7,10-11,13,15-16H,8-9,12,14H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyQCGLMMAHQHGZHK-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.81
Rot. Bonds7

About 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 66838977) has the molecular formula C25H28ClFN6O2 and a molecular weight of 498.99 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID66838977
Molecular FormulaC25H28ClFN6O2
Molecular Weight498.99 g/mol
Exact Mass498.19
IUPAC Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)CNc1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2C)n1
InChIInChI=1S/C25H28ClFN6O2/c1-15(2)12-29-25-30-21(17-4-6-19(27)7-5-17)11-22(31-25)33-9-8-32(14-16(33)3)23-20(26)10-18(13-28-23)24(34)35/h4-7,10-11,13,15-16H,8-9,12,14H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyQCGLMMAHQHGZHK-UHFFFAOYSA-N
XLogP4.81
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 66838977) is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is CC(C)CNc1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2C)n1.
What is the InChIKey of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is QCGLMMAHQHGZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O2/c1-15(2)12-29-25-30-21(17-4-6-19(27)7-5-17)11-22(31-25)33-9-8-32(14-16(33)3)23-20(26)10-18(13-28-23)24(34)35/h4-7,10-11,13,15-16H,8-9,12,14H2,1-3H3,(H,34,35)(H,29,30,31).
What are the key properties of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 498.99 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66838977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).