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

C20H21FN6O2 — CID 150168061

IUPAC4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCN1CCC(n2cc(Nc3ncc(F)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1
InChIInChI=1S/C20H21FN6O2/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)
InChIKeyFIVBKTNOWFSXMU-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.19
Rot. Bonds5

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

4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 150168061) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID150168061
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCN1CCC(n2cc(Nc3ncc(F)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1
InChIInChI=1S/C20H21FN6O2/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)
InChIKeyFIVBKTNOWFSXMU-UHFFFAOYSA-N
XLogP3.19
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 118978824
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CID 121455605
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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 150168061) is 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is CN1CCC(n2cc(Nc3ncc(F)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1.
What is the InChIKey of 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is FIVBKTNOWFSXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/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-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 396.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150168061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).