6-[2-(4-tert-butylpyrimidin-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

C26H31F3N8O — CID 156600398

IUPAC6-[2-(4-tert-butylpyrimidin-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(C3CCC3c3nccc(C(C)(C)C)n3)NC21
InChIInChI=1S/C26H31F3N8O/c1-13(14-5-8-19(32-12-14)26(27,28)29)37-23-20(17(11-30)36-37)24(38)35-22(34-23)16-7-6-15(16)21-31-10-9-18(33-21)25(2,3)4/h5,8-10,12-13,15-17,20,22-23,34,36H,6-7H2,1-4H3,(H,35,38)/t13-,15?,16?,17?,20?,22?,23?/m0/s1
InChIKeyORDNXBHBLTYORK-INLUOSOTSA-N
MW528.58 g/mol
LogP3.14
Rot. Bonds4

About 6-[2-(4-tert-butylpyrimidin-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-[2-(4-tert-butylpyrimidin-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 156600398) has the molecular formula C26H31F3N8O and a molecular weight of 528.58 g/mol. Its IUPAC name is 6-[2-(4-tert-butylpyrimidin-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-[2-(4-tert-butylpyrimidin-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 CID156600398
Molecular FormulaC26H31F3N8O
Molecular Weight528.58 g/mol
Exact Mass528.26
IUPAC Name6-[2-(4-tert-butylpyrimidin-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(C3CCC3c3nccc(C(C)(C)C)n3)NC21
InChIInChI=1S/C26H31F3N8O/c1-13(14-5-8-19(32-12-14)26(27,28)29)37-23-20(17(11-30)36-37)24(38)35-22(34-23)16-7-6-15(16)21-31-10-9-18(33-21)25(2,3)4/h5,8-10,12-13,15-17,20,22-23,34,36H,6-7H2,1-4H3,(H,35,38)/t13-,15?,16?,17?,20?,22?,23?/m0/s1
InChIKeyORDNXBHBLTYORK-INLUOSOTSA-N
XLogP3.14
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[2-(4-tert-butylpyrimidin-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-[2-(4-tert-butylpyrimidin-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-[2-(4-tert-butylpyrimidin-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 156600398) is 6-[2-(4-tert-butylpyrimidin-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-[2-(4-tert-butylpyrimidin-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-[2-(4-tert-butylpyrimidin-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(C3CCC3c3nccc(C(C)(C)C)n3)NC21.
What is the InChIKey of 6-[2-(4-tert-butylpyrimidin-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 ORDNXBHBLTYORK-INLUOSOTSA-N. The full InChI is InChI=1S/C26H31F3N8O/c1-13(14-5-8-19(32-12-14)26(27,28)29)37-23-20(17(11-30)36-37)24(38)35-22(34-23)16-7-6-15(16)21-31-10-9-18(33-21)25(2,3)4/h5,8-10,12-13,15-17,20,22-23,34,36H,6-7H2,1-4H3,(H,35,38)/t13-,15?,16?,17?,20?,22?,23?/m0/s1.
What are the key properties of 6-[2-(4-tert-butylpyrimidin-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-[2-(4-tert-butylpyrimidin-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 528.58 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-tert-butylpyrimidin-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 156600398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).