3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid

C20H22F2N6O2 — CID 67991716

IUPAC3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(CNc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)CC1
InChIInChI=1S/C20H22F2N6O2/c21-13-7-14-17(27-28-18(14)24-9-13)20-25-10-15(22)19(26-20)23-8-12-3-1-11(2-4-12)5-6-16(29)30/h7,9-12H,1-6,8H2,(H,29,30)(H,23,25,26)(H,24,27,28)
InChIKeyHURROGQZQPCBEW-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.78
Rot. Bonds7

About 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid

3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid (PubChem CID 67991716) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid
PubChem CID67991716
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(CNc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)CC1
InChIInChI=1S/C20H22F2N6O2/c21-13-7-14-17(27-28-18(14)24-9-13)20-25-10-15(22)19(26-20)23-8-12-3-1-11(2-4-12)5-6-16(29)30/h7,9-12H,1-6,8H2,(H,29,30)(H,23,25,26)(H,24,27,28)
InChIKeyHURROGQZQPCBEW-UHFFFAOYSA-N
XLogP3.78
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid (CID 67991716) is 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid is O=C(O)CCC1CCC(CNc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)CC1.
What is the InChIKey of 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid?
The InChIKey is HURROGQZQPCBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c21-13-7-14-17(27-28-18(14)24-9-13)20-25-10-15(22)19(26-20)23-8-12-3-1-11(2-4-12)5-6-16(29)30/h7,9-12H,1-6,8H2,(H,29,30)(H,23,25,26)(H,24,27,28).
What are the key properties of 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid?
3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid has a molecular weight of 416.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 67991716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).