2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C23H21BrFN7O2 — CID 87422713

IUPAC2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESNc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn12
InChIInChI=1S/C23H21BrFN7O2/c24-17-19(13-4-2-12(3-5-13)18(25)23(33)34)31-22-15(11-30-32(22)20(17)26)14-6-7-16(29-10-14)21-27-8-1-9-28-21/h1,6-13,18H,2-5,26H2,(H,33,34)
InChIKeyNHPLRTYYZPTHAM-UHFFFAOYSA-N
MW526.37 g/mol
LogP4.29
Rot. Bonds5

About 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 87422713) has the molecular formula C23H21BrFN7O2 and a molecular weight of 526.37 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID87422713
Molecular FormulaC23H21BrFN7O2
Molecular Weight526.37 g/mol
Exact Mass525.09
IUPAC Name2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESNc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn12
InChIInChI=1S/C23H21BrFN7O2/c24-17-19(13-4-2-12(3-5-13)18(25)23(33)34)31-22-15(11-30-32(22)20(17)26)14-6-7-16(29-10-14)21-27-8-1-9-28-21/h1,6-13,18H,2-5,26H2,(H,33,34)
InChIKeyNHPLRTYYZPTHAM-UHFFFAOYSA-N
XLogP4.29
TPSA132.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic 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 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 87422713) is 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn12.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is NHPLRTYYZPTHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN7O2/c24-17-19(13-4-2-12(3-5-13)18(25)23(33)34)31-22-15(11-30-32(22)20(17)26)14-6-7-16(29-10-14)21-27-8-1-9-28-21/h1,6-13,18H,2-5,26H2,(H,33,34).
What are the key properties of 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 526.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 87422713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).