4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C21H24N6O2 — CID 150501236

IUPAC4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H24N6O2/c1-14-11-22-21(25-19(14)15-3-5-16(6-4-15)20(28)29)24-17-12-23-27(13-17)18-7-9-26(2)10-8-18/h3-6,11-13,18H,7-10H2,1-2H3,(H,28,29)(H,22,24,25)
InChIKeyHXWBMEWXELVSRP-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.36
Rot. Bonds5

About 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 150501236) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID150501236
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H24N6O2/c1-14-11-22-21(25-19(14)15-3-5-16(6-4-15)20(28)29)24-17-12-23-27(13-17)18-7-9-26(2)10-8-18/h3-6,11-13,18H,7-10H2,1-2H3,(H,28,29)(H,22,24,25)
InChIKeyHXWBMEWXELVSRP-UHFFFAOYSA-N
XLogP3.36
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 150501236) is 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is HXWBMEWXELVSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14-11-22-21(25-19(14)15-3-5-16(6-4-15)20(28)29)24-17-12-23-27(13-17)18-7-9-26(2)10-8-18/h3-6,11-13,18H,7-10H2,1-2H3,(H,28,29)(H,22,24,25).
What are the key properties of 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150501236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).