5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine

C23H22F4N8 — CID 44519861

IUPAC5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFc1cnc2n[nH]c(Nc3cc(CCN4CCNCC4)nc(-c4ccccc4C(F)(F)F)n3)c2c1
InChIInChI=1S/C23H22F4N8/c24-14-11-17-20(29-13-14)33-34-22(17)32-19-12-15(5-8-35-9-6-28-7-10-35)30-21(31-19)16-3-1-2-4-18(16)23(25,26)27/h1-4,11-13,28H,5-10H2,(H2,29,30,31,32,33,34)
InChIKeyDESHSTJRIACXMG-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.76
Rot. Bonds6

About 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine

5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 44519861) has the molecular formula C23H22F4N8 and a molecular weight of 486.48 g/mol. Its IUPAC name is 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Name5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID44519861
Molecular FormulaC23H22F4N8
Molecular Weight486.48 g/mol
Exact Mass486.19
IUPAC Name5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFc1cnc2n[nH]c(Nc3cc(CCN4CCNCC4)nc(-c4ccccc4C(F)(F)F)n3)c2c1
InChIInChI=1S/C23H22F4N8/c24-14-11-17-20(29-13-14)33-34-22(17)32-19-12-15(5-8-35-9-6-28-7-10-35)30-21(31-19)16-3-1-2-4-18(16)23(25,26)27/h1-4,11-13,28H,5-10H2,(H2,29,30,31,32,33,34)
InChIKeyDESHSTJRIACXMG-UHFFFAOYSA-N
XLogP3.76
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 44519861) is 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is Fc1cnc2n[nH]c(Nc3cc(CCN4CCNCC4)nc(-c4ccccc4C(F)(F)F)n3)c2c1.
What is the InChIKey of 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is DESHSTJRIACXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N8/c24-14-11-17-20(29-13-14)33-34-22(17)32-19-12-15(5-8-35-9-6-28-7-10-35)30-21(31-19)16-3-1-2-4-18(16)23(25,26)27/h1-4,11-13,28H,5-10H2,(H2,29,30,31,32,33,34).
What are the key properties of 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 486.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 44519861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).