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

C20H21ClN6O2 — CID 156781726

IUPAC4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCN1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1
InChIInChI=1S/C20H21ClN6O2/c1-26-8-6-16(7-9-26)27-12-15(10-23-27)24-20-22-11-17(21)18(25-20)13-2-4-14(5-3-13)19(28)29/h2-5,10-12,16H,6-9H2,1H3,(H,28,29)(H,22,24,25)
InChIKeyNEKMYNOSCXPZPA-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.70
Rot. Bonds5

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

4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 156781726) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID156781726
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCN1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1
InChIInChI=1S/C20H21ClN6O2/c1-26-8-6-16(7-9-26)27-12-15(10-23-27)24-20-22-11-17(21)18(25-20)13-2-4-14(5-3-13)19(28)29/h2-5,10-12,16H,6-9H2,1H3,(H,28,29)(H,22,24,25)
InChIKeyNEKMYNOSCXPZPA-UHFFFAOYSA-N
XLogP3.70
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.70
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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 156781726) is 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is CN1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1.
What is the InChIKey of 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is NEKMYNOSCXPZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-26-8-6-16(7-9-26)27-12-15(10-23-27)24-20-22-11-17(21)18(25-20)13-2-4-14(5-3-13)19(28)29/h2-5,10-12,16H,6-9H2,1H3,(H,28,29)(H,22,24,25).
What are the key properties of 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 412.88 g/mol, XLogP of 3.70, 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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 156781726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).