4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid

C21H23N5O2 — CID 150689653

IUPAC4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCCCC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H23N5O2/c1-14-11-22-21(25-19(14)15-7-9-16(10-8-15)20(27)28)24-17-12-23-26(13-17)18-5-3-2-4-6-18/h7-13,18H,2-6H2,1H3,(H,27,28)(H,22,24,25)
InChIKeyJJPJAJBTGCJKRB-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.60
Rot. Bonds5

About 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid

4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid (PubChem CID 150689653) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid
PubChem CID150689653
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCCCC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H23N5O2/c1-14-11-22-21(25-19(14)15-7-9-16(10-8-15)20(27)28)24-17-12-23-26(13-17)18-5-3-2-4-6-18/h7-13,18H,2-6H2,1H3,(H,27,28)(H,22,24,25)
InChIKeyJJPJAJBTGCJKRB-UHFFFAOYSA-N
XLogP4.60
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid (CID 150689653) is 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C3CCCCC3)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is JJPJAJBTGCJKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-11-22-21(25-19(14)15-7-9-16(10-8-15)20(27)28)24-17-12-23-26(13-17)18-5-3-2-4-6-18/h7-13,18H,2-6H2,1H3,(H,27,28)(H,22,24,25).
What are the key properties of 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid?
4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 377.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150689653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).