3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol

C28H25F3N6O — CID 67014797

IUPAC3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol
SMILESC[C@H](Nc1nccc(-c2cc3cn(CCCO)nc3nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H25F3N6O/c1-18(19-7-3-2-4-8-19)33-27-32-12-11-24(34-27)23-16-21-17-37(13-6-14-38)36-26(21)35-25(23)20-9-5-10-22(15-20)28(29,30)31/h2-5,7-12,15-18,38H,6,13-14H2,1H3,(H,32,33,34)/t18-/m0/s1
InChIKeyXGTHLSGJKLPSEV-SFHVURJKSA-N
MW518.54 g/mol
LogP6.13
Rot. Bonds8

About 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol

3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol (PubChem CID 67014797) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol
PubChem CID67014797
Molecular FormulaC28H25F3N6O
Molecular Weight518.54 g/mol
Exact Mass518.20
IUPAC Name3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol
SMILESC[C@H](Nc1nccc(-c2cc3cn(CCCO)nc3nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H25F3N6O/c1-18(19-7-3-2-4-8-19)33-27-32-12-11-24(34-27)23-16-21-17-37(13-6-14-38)36-26(21)35-25(23)20-9-5-10-22(15-20)28(29,30)31/h2-5,7-12,15-18,38H,6,13-14H2,1H3,(H,32,33,34)/t18-/m0/s1
InChIKeyXGTHLSGJKLPSEV-SFHVURJKSA-N
XLogP6.13
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol?
The IUPAC name of 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol (CID 67014797) is 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol?
The canonical SMILES for 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol is C[C@H](Nc1nccc(-c2cc3cn(CCCO)nc3nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol?
The InChIKey is XGTHLSGJKLPSEV-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25F3N6O/c1-18(19-7-3-2-4-8-19)33-27-32-12-11-24(34-27)23-16-21-17-37(13-6-14-38)36-26(21)35-25(23)20-9-5-10-22(15-20)28(29,30)31/h2-5,7-12,15-18,38H,6,13-14H2,1H3,(H,32,33,34)/t18-/m0/s1.
What are the key properties of 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol?
3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol has a molecular weight of 518.54 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol is sourced from PubChem (CID 67014797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).