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

C25H27F3N8 — CID 10480950

IUPACN-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCN1CCN(CCCc2cc(Nc3[nH]nc4ncccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C25H27F3N8/c1-35-12-14-36(15-13-35)11-5-6-17-16-21(32-24-19-8-4-10-29-22(19)33-34-24)31-23(30-17)18-7-2-3-9-20(18)25(26,27)28/h2-4,7-10,16H,5-6,11-15H2,1H3,(H2,29,30,31,32,33,34)
InChIKeyYASJWDLJFRYLCC-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.36
Rot. Bonds7

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

N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 10480950) has the molecular formula C25H27F3N8 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID10480950
Molecular FormulaC25H27F3N8
Molecular Weight496.54 g/mol
Exact Mass496.23
IUPAC NameN-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCN1CCN(CCCc2cc(Nc3[nH]nc4ncccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C25H27F3N8/c1-35-12-14-36(15-13-35)11-5-6-17-16-21(32-24-19-8-4-10-29-22(19)33-34-24)31-23(30-17)18-7-2-3-9-20(18)25(26,27)28/h2-4,7-10,16H,5-6,11-15H2,1H3,(H2,29,30,31,32,33,34)
InChIKeyYASJWDLJFRYLCC-UHFFFAOYSA-N
XLogP4.36
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 10480950) is N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is CN1CCN(CCCc2cc(Nc3[nH]nc4ncccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1.
What is the InChIKey of N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is YASJWDLJFRYLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8/c1-35-12-14-36(15-13-35)11-5-6-17-16-21(32-24-19-8-4-10-29-22(19)33-34-24)31-23(30-17)18-7-2-3-9-20(18)25(26,27)28/h2-4,7-10,16H,5-6,11-15H2,1H3,(H2,29,30,31,32,33,34).
What are the key properties of N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 496.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 10480950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).