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

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

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Related Compounds

1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxylic acid
CID 44129603
4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
3-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 721046
4-(4-(Pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)benzoic acid
CID 10308706
4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 10619549
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-[6-[(4-Hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 24996719
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
4-[6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 44573514
3-(4-(1-(2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-ylamino)butyl)benzamido)propanoic acid
CID 60152349
3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640

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).