4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C24H27ClN6O3 — CID 150724609

IUPAC4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1
InChIInChI=1S/C24H27ClN6O3/c1-24(2,3)22(34)30-10-8-18(9-11-30)31-14-17(12-27-31)28-23-26-13-19(25)20(29-23)15-4-6-16(7-5-15)21(32)33/h4-7,12-14,18H,8-11H2,1-3H3,(H,32,33)(H,26,28,29)
InChIKeyJQOFUJLWIQAUTF-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.64
Rot. Bonds5

About 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 150724609) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID150724609
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1
InChIInChI=1S/C24H27ClN6O3/c1-24(2,3)22(34)30-10-8-18(9-11-30)31-14-17(12-27-31)28-23-26-13-19(25)20(29-23)15-4-6-16(7-5-15)21(32)33/h4-7,12-14,18H,8-11H2,1-3H3,(H,32,33)(H,26,28,29)
InChIKeyJQOFUJLWIQAUTF-UHFFFAOYSA-N
XLogP4.64
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 150724609) is 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is CC(C)(C)C(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1.
What is the InChIKey of 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is JQOFUJLWIQAUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-24(2,3)22(34)30-10-8-18(9-11-30)31-14-17(12-27-31)28-23-26-13-19(25)20(29-23)15-4-6-16(7-5-15)21(32)33/h4-7,12-14,18H,8-11H2,1-3H3,(H,32,33)(H,26,28,29).
What are the key properties of 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 482.97 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150724609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).