6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C25H27F3N8O — CID 156600393

IUPAC6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESC[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3nccc(C4CC4)n3)NC21
InChIInChI=1S/C25H27F3N8O/c1-12(14-4-7-19(31-11-14)25(26,27)28)36-23-20(18(10-29)35-36)24(37)34-22(33-23)16-6-5-15(16)21-30-9-8-17(32-21)13-2-3-13/h4,7-9,11-13,15-16,18,20,22-23,33,35H,2-3,5-6H2,1H3,(H,34,37)/t12-,15-,16-,18?,20?,22?,23?/m0/s1
InChIKeyYNIUCBOYSVXKEY-XLVIJNPOSA-N
MW512.54 g/mol
LogP2.72
Rot. Bonds5

About 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600393) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600393
Molecular FormulaC25H27F3N8O
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC Name6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESC[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3nccc(C4CC4)n3)NC21
InChIInChI=1S/C25H27F3N8O/c1-12(14-4-7-19(31-11-14)25(26,27)28)36-23-20(18(10-29)35-36)24(37)34-22(33-23)16-6-5-15(16)21-30-9-8-17(32-21)13-2-3-13/h4,7-9,11-13,15-16,18,20,22-23,33,35H,2-3,5-6H2,1H3,(H,34,37)/t12-,15-,16-,18?,20?,22?,23?/m0/s1
InChIKeyYNIUCBOYSVXKEY-XLVIJNPOSA-N
XLogP2.72
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600393) is 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is C[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3nccc(C4CC4)n3)NC21.
What is the InChIKey of 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is YNIUCBOYSVXKEY-XLVIJNPOSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-12(14-4-7-19(31-11-14)25(26,27)28)36-23-20(18(10-29)35-36)24(37)34-22(33-23)16-6-5-15(16)21-30-9-8-17(32-21)13-2-3-13/h4,7-9,11-13,15-16,18,20,22-23,33,35H,2-3,5-6H2,1H3,(H,34,37)/t12-,15-,16-,18?,20?,22?,23?/m0/s1.
What are the key properties of 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 512.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-(4-cyclopropylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).