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

C26H30ClFN6O2 — CID 66838932

IUPAC2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
SMILESCC1CCCN1C1=NC(N2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)=CCN1c1ccc(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/h4-8,15,17-18H,2-3,9-14,16H2,1H3,(H,35,36)
InChIKeyMEHBQGKQMOAPFP-UHFFFAOYSA-N
MW513.02 g/mol
LogP3.83
Rot. Bonds5

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

2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid (PubChem CID 66838932) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
PubChem CID66838932
Molecular FormulaC26H30ClFN6O2
Molecular Weight513.02 g/mol
Exact Mass512.21
IUPAC Name2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
SMILESCC1CCCN1C1=NC(N2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)=CCN1c1ccc(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/h4-8,15,17-18H,2-3,9-14,16H2,1H3,(H,35,36)
InChIKeyMEHBQGKQMOAPFP-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid (CID 66838932) is 2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid is CC1CCCN1C1=NC(N2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)=CCN1c1ccc(F)cc1.
What is the InChIKey of 2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
The InChIKey is MEHBQGKQMOAPFP-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/h4-8,15,17-18H,2-3,9-14,16H2,1H3,(H,35,36).
What are the key properties of 2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
2-[5-chloro-6-[4-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid has a molecular weight of 513.02 g/mol, XLogP of 3.83, 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-[3-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4H-pyrimidin-6-yl]piperazin-1-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 66838932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).