methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate

C21H23FN6O2 — CID 154939839

IUPACmethyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1
InChIInChI=1S/C21H23FN6O2/c1-27-9-7-17(8-10-27)28-13-16(11-24-28)25-21-23-12-18(22)19(26-21)14-3-5-15(6-4-14)20(29)30-2/h3-6,11-13,17H,7-10H2,1-2H3,(H,23,25,26)
InChIKeySANZVYVSQVZJFE-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.28
Rot. Bonds5

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

methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate (PubChem CID 154939839) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
PubChem CID154939839
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Namemethyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1
InChIInChI=1S/C21H23FN6O2/c1-27-9-7-17(8-10-27)28-13-16(11-24-28)25-21-23-12-18(22)19(26-21)14-3-5-15(6-4-14)20(29)30-2/h3-6,11-13,17H,7-10H2,1-2H3,(H,23,25,26)
InChIKeySANZVYVSQVZJFE-UHFFFAOYSA-N
XLogP3.28
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate (CID 154939839) is methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1.
What is the InChIKey of methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
The InChIKey is SANZVYVSQVZJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-27-9-7-17(8-10-27)28-13-16(11-24-28)25-21-23-12-18(22)19(26-21)14-3-5-15(6-4-14)20(29)30-2/h3-6,11-13,17H,7-10H2,1-2H3,(H,23,25,26).
What are the key properties of methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate has a molecular weight of 410.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 154939839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).