3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

C21H23N5O3 — CID 171472779

IUPAC3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCC(O)CC3)c2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C21H23N5O3/c1-13-10-22-21(25-19(13)14-3-2-4-15(9-14)20(28)29)24-16-11-23-26(12-16)17-5-7-18(27)8-6-17/h2-4,9-12,17-18,27H,5-8H2,1H3,(H,28,29)(H,22,24,25)
InChIKeyLNDZDJHIINSYMM-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.57
Rot. Bonds5

About 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (PubChem CID 171472779) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
PubChem CID171472779
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCC(O)CC3)c2)nc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C21H23N5O3/c1-13-10-22-21(25-19(13)14-3-2-4-15(9-14)20(28)29)24-16-11-23-26(12-16)17-5-7-18(27)8-6-17/h2-4,9-12,17-18,27H,5-8H2,1H3,(H,28,29)(H,22,24,25)
InChIKeyLNDZDJHIINSYMM-UHFFFAOYSA-N
XLogP3.57
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801
4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol
CID 155204644
N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146
methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate
CID 175147818
3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile
CID 164844598
methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate
CID 175147638
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907
4-cyclopropyl-3-[2-[(1-cyclopropylpyrazol-4-yl)amino]quinazolin-6-yl]-N-(4-methyl-2,3-dihydro-1H-inden-1-yl)benzamide
CID 167640341
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928116
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840
4-(6-chloro-3-pyridinyl)-5-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203798

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (CID 171472779) is 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C3CCC(O)CC3)c2)nc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is LNDZDJHIINSYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-10-22-21(25-19(13)14-3-2-4-15(9-14)20(28)29)24-16-11-23-26(12-16)17-5-7-18(27)8-6-17/h2-4,9-12,17-18,27H,5-8H2,1H3,(H,28,29)(H,22,24,25).
What are the key properties of 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 393.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 171472779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).