6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol

C17H17F6N5O — CID 155149771

IUPAC6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(C(F)(F)F)c2c1NC(N(C)C)=NC2O
InChIInChI=1S/C17H17F6N5O/c1-8(9-4-6-10(7-5-9)16(18,19)20)28-13-11(12(26-28)17(21,22)23)14(29)25-15(24-13)27(2)3/h4-8,14,29H,1-3H3,(H,24,25)/t8-,14?/m0/s1
InChIKeyJBMRAAWFDJLDDV-BVVIDWAXSA-N
MW421.35 g/mol
LogP3.86
Rot. Bonds2

About 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol

6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol (PubChem CID 155149771) has the molecular formula C17H17F6N5O and a molecular weight of 421.35 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol.

Molecular Properties

Compound Name6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol
PubChem CID155149771
Molecular FormulaC17H17F6N5O
Molecular Weight421.35 g/mol
Exact Mass421.13
IUPAC Name6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(C(F)(F)F)c2c1NC(N(C)C)=NC2O
InChIInChI=1S/C17H17F6N5O/c1-8(9-4-6-10(7-5-9)16(18,19)20)28-13-11(12(26-28)17(21,22)23)14(29)25-15(24-13)27(2)3/h4-8,14,29H,1-3H3,(H,24,25)/t8-,14?/m0/s1
InChIKeyJBMRAAWFDJLDDV-BVVIDWAXSA-N
XLogP3.86
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol?
The IUPAC name of 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol (CID 155149771) is 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol.
What is the SMILES notation for 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol?
The canonical SMILES for 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol is C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(C(F)(F)F)c2c1NC(N(C)C)=NC2O.
What is the InChIKey of 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol?
The InChIKey is JBMRAAWFDJLDDV-BVVIDWAXSA-N. The full InChI is InChI=1S/C17H17F6N5O/c1-8(9-4-6-10(7-5-9)16(18,19)20)28-13-11(12(26-28)17(21,22)23)14(29)25-15(24-13)27(2)3/h4-8,14,29H,1-3H3,(H,24,25)/t8-,14?/m0/s1.
What are the key properties of 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol?
6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol has a molecular weight of 421.35 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol is sourced from PubChem (CID 155149771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).