6-[(1S,2S)-2-(4,6-ditert-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

C30H39F3N8O — CID 156600392

IUPAC6-[(1S,2S)-2-(4,6-ditert-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([C@H]3CC[C@@H]3c3nc(C(C)(C)C)cc(C(C)(C)C)n3)NC21
InChIInChI=1S/C30H39F3N8O/c1-15(16-8-11-20(35-14-16)30(31,32)33)41-26-23(19(13-34)40-41)27(42)39-25(38-26)18-10-9-17(18)24-36-21(28(2,3)4)12-22(37-24)29(5,6)7/h8,11-12,14-15,17-19,23,25-26,38,40H,9-10H2,1-7H3,(H,39,42)/t15-,17-,18-,19?,23?,25?,26?/m0/s1
InChIKeyYPNMPFSQPYGDEZ-UYKKXDRRSA-N
MW584.69 g/mol
LogP4.44
Rot. Bonds4

About 6-[(1S,2S)-2-(4,6-ditert-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-[(1S,2S)-2-(4,6-ditert-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 156600392) has the molecular formula C30H39F3N8O and a molecular weight of 584.69 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(4,6-ditert-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-[(1S,2S)-2-(4,6-ditert-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 CID156600392
Molecular FormulaC30H39F3N8O
Molecular Weight584.69 g/mol
Exact Mass584.32
IUPAC Name6-[(1S,2S)-2-(4,6-ditert-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([C@H]3CC[C@@H]3c3nc(C(C)(C)C)cc(C(C)(C)C)n3)NC21
InChIInChI=1S/C30H39F3N8O/c1-15(16-8-11-20(35-14-16)30(31,32)33)41-26-23(19(13-34)40-41)27(42)39-25(38-26)18-10-9-17(18)24-36-21(28(2,3)4)12-22(37-24)29(5,6)7/h8,11-12,14-15,17-19,23,25-26,38,40H,9-10H2,1-7H3,(H,39,42)/t15-,17-,18-,19?,23?,25?,26?/m0/s1
InChIKeyYPNMPFSQPYGDEZ-UYKKXDRRSA-N
XLogP4.44
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[(1S,2S)-2-(4,6-ditert-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-[(1S,2S)-2-(4,6-ditert-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-[(1S,2S)-2-(4,6-ditert-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 156600392) is 6-[(1S,2S)-2-(4,6-ditert-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-[(1S,2S)-2-(4,6-ditert-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-[(1S,2S)-2-(4,6-ditert-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([C@H]3CC[C@@H]3c3nc(C(C)(C)C)cc(C(C)(C)C)n3)NC21.
What is the InChIKey of 6-[(1S,2S)-2-(4,6-ditert-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 YPNMPFSQPYGDEZ-UYKKXDRRSA-N. The full InChI is InChI=1S/C30H39F3N8O/c1-15(16-8-11-20(35-14-16)30(31,32)33)41-26-23(19(13-34)40-41)27(42)39-25(38-26)18-10-9-17(18)24-36-21(28(2,3)4)12-22(37-24)29(5,6)7/h8,11-12,14-15,17-19,23,25-26,38,40H,9-10H2,1-7H3,(H,39,42)/t15-,17-,18-,19?,23?,25?,26?/m0/s1.
What are the key properties of 6-[(1S,2S)-2-(4,6-ditert-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-[(1S,2S)-2-(4,6-ditert-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 584.69 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-(4,6-ditert-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 156600392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).