2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid

C26H30ClFN6O2 — CID 66838931

IUPAC2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
SMILESCC1CCCN1C1N=C(N2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)C=CN1c1ccc(F)cc1
InChIInChI=1S/C26H30ClFN6O2/c1-18-3-2-9-33(18)26-30-23(8-10-34(26)21-6-4-20(28)5-7-21)31-11-13-32(14-12-31)25-22(27)15-19(17-29-25)16-24(35)36/h4-8,10,15,17-18,26H,2-3,9,11-14,16H2,1H3,(H,35,36)
InChIKeyFQAHGTHJMMLPBX-UHFFFAOYSA-N
MW513.02 g/mol
LogP3.82
Rot. Bonds5

About 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid

2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid (PubChem CID 66838931) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
PubChem CID66838931
Molecular FormulaC26H30ClFN6O2
Molecular Weight513.02 g/mol
Exact Mass512.21
IUPAC Name2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
SMILESCC1CCCN1C1N=C(N2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)C=CN1c1ccc(F)cc1
InChIInChI=1S/C26H30ClFN6O2/c1-18-3-2-9-33(18)26-30-23(8-10-34(26)21-6-4-20(28)5-7-21)31-11-13-32(14-12-31)25-22(27)15-19(17-29-25)16-24(35)36/h4-8,10,15,17-18,26H,2-3,9,11-14,16H2,1H3,(H,35,36)
InChIKeyFQAHGTHJMMLPBX-UHFFFAOYSA-N
XLogP3.82
TPSA75.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

8-Chloro-2-(6-pyrrolidin-1-yl-3-pyridyl)-3,4-dihydroquinazoline-4-carboxylic acid
CID 163362597
4-(4-Chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
CID 56871751
4-(2-Chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
CID 56879646
2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
CID 11555296
2-[5-Chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
CID 11706181
(4-Chlorophenyl)amino-a,a-dimethyl-3-pyridineacetic acid
CID 14739563
3-[5-Chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid
CID 58127275
2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-yl]acetic acid
CID 58657807
2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 58657808
(6-{4-[6-(4-Fluoro-phenyl)-2-(2-(R)-methyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-3-(R)-methyl-piperazin-1-yl}-5-methyl-pyridin-3-yl)-acetic acid
CID 59168364
2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 59168369
2-[5-Chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 66838840

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid (CID 66838931) is 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid is CC1CCCN1C1N=C(N2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)C=CN1c1ccc(F)cc1.
What is the InChIKey of 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
The InChIKey is FQAHGTHJMMLPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O2/c1-18-3-2-9-33(18)26-30-23(8-10-34(26)21-6-4-20(28)5-7-21)31-11-13-32(14-12-31)25-22(27)15-19(17-29-25)16-24(35)36/h4-8,10,15,17-18,26H,2-3,9,11-14,16H2,1H3,(H,35,36).
What are the key properties of 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid has a molecular weight of 513.02 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[4-[1-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-2H-pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 66838931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).