6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C23H25F3N8O — CID 156600377

IUPAC6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-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(C3(C)CCC3c3ncccn3)NC21
InChIInChI=1S/C23H25F3N8O/c1-12(13-4-5-16(30-11-13)23(24,25)26)34-19-17(15(10-27)33-34)20(35)32-21(31-19)22(2)7-6-14(22)18-28-8-3-9-29-18/h3-5,8-9,11-12,14-15,17,19,21,31,33H,6-7H2,1-2H3,(H,32,35)/t12-,14?,15?,17?,19?,21?,22?/m1/s1
InChIKeyRRIIIEUQXYOHDO-PCBGVMFXSA-N
MW486.50 g/mol
LogP2.24
Rot. Bonds4

About 6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600377) has the molecular formula C23H25F3N8O and a molecular weight of 486.50 g/mol. Its IUPAC name is 6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-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-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600377
Molecular FormulaC23H25F3N8O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-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(C3(C)CCC3c3ncccn3)NC21
InChIInChI=1S/C23H25F3N8O/c1-12(13-4-5-16(30-11-13)23(24,25)26)34-19-17(15(10-27)33-34)20(35)32-21(31-19)22(2)7-6-14(22)18-28-8-3-9-29-18/h3-5,8-9,11-12,14-15,17,19,21,31,33H,6-7H2,1-2H3,(H,32,35)/t12-,14?,15?,17?,19?,21?,22?/m1/s1
InChIKeyRRIIIEUQXYOHDO-PCBGVMFXSA-N
XLogP2.24
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-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-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600377) is 6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-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-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-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-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-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(C3(C)CCC3c3ncccn3)NC21.
What is the InChIKey of 6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is RRIIIEUQXYOHDO-PCBGVMFXSA-N. The full InChI is InChI=1S/C23H25F3N8O/c1-12(13-4-5-16(30-11-13)23(24,25)26)34-19-17(15(10-27)33-34)20(35)32-21(31-19)22(2)7-6-14(22)18-28-8-3-9-29-18/h3-5,8-9,11-12,14-15,17,19,21,31,33H,6-7H2,1-2H3,(H,32,35)/t12-,14?,15?,17?,19?,21?,22?/m1/s1.
What are the key properties of 6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-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 486.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-2-pyrimidin-2-ylcyclobutyl)-4-oxo-1-[(1R)-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 156600377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).