1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C26H27FN6O3 — CID 126743583

IUPAC1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(F)c2)c2nc(C(=O)O)cc(-c3cnc(N(C)C4CCOCC4)nc3)c12
InChIInChI=1S/C26H27FN6O3/c1-15(2)23-22-20(16-13-28-26(29-14-16)32(3)18-7-9-36-10-8-18)12-21(25(34)35)30-24(22)33(31-23)19-6-4-5-17(27)11-19/h4-6,11-15,18H,7-10H2,1-3H3,(H,34,35)
InChIKeyKNEWKCBFFDPTDJ-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.45
Rot. Bonds6

About 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743583) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743583
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(F)c2)c2nc(C(=O)O)cc(-c3cnc(N(C)C4CCOCC4)nc3)c12
InChIInChI=1S/C26H27FN6O3/c1-15(2)23-22-20(16-13-28-26(29-14-16)32(3)18-7-9-36-10-8-18)12-21(25(34)35)30-24(22)33(31-23)19-6-4-5-17(27)11-19/h4-6,11-15,18H,7-10H2,1-3H3,(H,34,35)
InChIKeyKNEWKCBFFDPTDJ-UHFFFAOYSA-N
XLogP4.45
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743583) is 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2cccc(F)c2)c2nc(C(=O)O)cc(-c3cnc(N(C)C4CCOCC4)nc3)c12.
What is the InChIKey of 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is KNEWKCBFFDPTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-15(2)23-22-20(16-13-28-26(29-14-16)32(3)18-7-9-36-10-8-18)12-21(25(34)35)30-24(22)33(31-23)19-6-4-5-17(27)11-19/h4-6,11-15,18H,7-10H2,1-3H3,(H,34,35).
What are the key properties of 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 490.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).