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

C21H22F3N9O — CID 156600359

IUPAC4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1cnc(C(F)(F)F)cn1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C21H22F3N9O/c1-10(14-8-29-15(9-28-14)21(22,23)24)33-19-16(13(7-25)32-33)20(34)31-18(30-19)12-4-3-11(12)17-26-5-2-6-27-17/h2,5-6,8-13,16,18-19,30,32H,3-4H2,1H3,(H,31,34)
InChIKeyUAAPQHYIDOFTPK-UHFFFAOYSA-N
MW473.46 g/mol
LogP1.24
Rot. Bonds4

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

4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600359) has the molecular formula C21H22F3N9O and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600359
Molecular FormulaC21H22F3N9O
Molecular Weight473.46 g/mol
Exact Mass473.19
IUPAC Name4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1cnc(C(F)(F)F)cn1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C21H22F3N9O/c1-10(14-8-29-15(9-28-14)21(22,23)24)33-19-16(13(7-25)32-33)20(34)31-18(30-19)12-4-3-11(12)17-26-5-2-6-27-17/h2,5-6,8-13,16,18-19,30,32H,3-4H2,1H3,(H,31,34)
InChIKeyUAAPQHYIDOFTPK-UHFFFAOYSA-N
XLogP1.24
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600359) is 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is CC(c1cnc(C(F)(F)F)cn1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21.
What is the InChIKey of 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is UAAPQHYIDOFTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N9O/c1-10(14-8-29-15(9-28-14)21(22,23)24)33-19-16(13(7-25)32-33)20(34)31-18(30-19)12-4-3-11(12)17-26-5-2-6-27-17/h2,5-6,8-13,16,18-19,30,32H,3-4H2,1H3,(H,31,34).
What are the key properties of 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 473.46 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-1-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).