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

C24H25F3N8 — CID 10457945

IUPACN-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFC(F)(F)c1ccccc1-c1nc(CCCN2CCNCC2)cc(Nc2[nH]nc3ncccc23)n1
InChIInChI=1S/C24H25F3N8/c25-24(26,27)19-8-2-1-6-17(19)22-30-16(5-4-12-35-13-10-28-11-14-35)15-20(31-22)32-23-18-7-3-9-29-21(18)33-34-23/h1-3,6-9,15,28H,4-5,10-14H2,(H2,29,30,31,32,33,34)
InChIKeySZFXGAYTUBDAPI-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.02
Rot. Bonds7

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

N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 10457945) has the molecular formula C24H25F3N8 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID10457945
Molecular FormulaC24H25F3N8
Molecular Weight482.51 g/mol
Exact Mass482.22
IUPAC NameN-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFC(F)(F)c1ccccc1-c1nc(CCCN2CCNCC2)cc(Nc2[nH]nc3ncccc23)n1
InChIInChI=1S/C24H25F3N8/c25-24(26,27)19-8-2-1-6-17(19)22-30-16(5-4-12-35-13-10-28-11-14-35)15-20(31-22)32-23-18-7-3-9-29-21(18)33-34-23/h1-3,6-9,15,28H,4-5,10-14H2,(H2,29,30,31,32,33,34)
InChIKeySZFXGAYTUBDAPI-UHFFFAOYSA-N
XLogP4.02
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 10457945) is N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is FC(F)(F)c1ccccc1-c1nc(CCCN2CCNCC2)cc(Nc2[nH]nc3ncccc23)n1.
What is the InChIKey of N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is SZFXGAYTUBDAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8/c25-24(26,27)19-8-2-1-6-17(19)22-30-16(5-4-12-35-13-10-28-11-14-35)15-20(31-22)32-23-18-7-3-9-29-21(18)33-34-23/h1-3,6-9,15,28H,4-5,10-14H2,(H2,29,30,31,32,33,34).
What are the key properties of N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 482.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-piperazin-1-ylpropyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 10457945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).