6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid

C26H21N7O2 — CID 68755995

IUPAC6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C#Cc3cccnc3)cc2)nc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C26H21N7O2/c34-24(35)23-17-22(21-8-6-19(7-9-21)4-5-20-3-1-10-27-18-20)30-26(31-23)33-15-13-32(14-16-33)25-28-11-2-12-29-25/h1-3,6-12,17-18H,13-16H2,(H,34,35)
InChIKeyKQXCTJDQTCULEO-UHFFFAOYSA-N
MW463.50 g/mol
LogP2.75
Rot. Bonds4

About 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid

6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 68755995) has the molecular formula C26H21N7O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid
PubChem CID68755995
Molecular FormulaC26H21N7O2
Molecular Weight463.50 g/mol
Exact Mass463.18
IUPAC Name6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C#Cc3cccnc3)cc2)nc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C26H21N7O2/c34-24(35)23-17-22(21-8-6-19(7-9-21)4-5-20-3-1-10-27-18-20)30-26(31-23)33-15-13-32(14-16-33)25-28-11-2-12-29-25/h1-3,6-12,17-18H,13-16H2,(H,34,35)
InChIKeyKQXCTJDQTCULEO-UHFFFAOYSA-N
XLogP2.75
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid (CID 68755995) is 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccc(C#Cc3cccnc3)cc2)nc(N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid?
The InChIKey is KQXCTJDQTCULEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O2/c34-24(35)23-17-22(21-8-6-19(7-9-21)4-5-20-3-1-10-27-18-20)30-26(31-23)33-15-13-32(14-16-33)25-28-11-2-12-29-25/h1-3,6-12,17-18H,13-16H2,(H,34,35).
What are the key properties of 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid?
6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 463.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 68755995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).