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

C21H29N7O2 — CID 156600364

IUPAC1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCC(C1CCOCC1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C21H29N7O2/c1-12(13-5-9-30-10-6-13)28-20-17(16(11-22)27-28)21(29)26-19(25-20)15-4-3-14(15)18-23-7-2-8-24-18/h2,7-8,12-17,19-20,25,27H,3-6,9-10H2,1H3,(H,26,29)
InChIKeyXISIHDBPJLPKJO-UHFFFAOYSA-N
MW411.51 g/mol
LogP0.49
Rot. Bonds4

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

1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600364) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600364
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCC(C1CCOCC1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21
InChIInChI=1S/C21H29N7O2/c1-12(13-5-9-30-10-6-13)28-20-17(16(11-22)27-28)21(29)26-19(25-20)15-4-3-14(15)18-23-7-2-8-24-18/h2,7-8,12-17,19-20,25,27H,3-6,9-10H2,1H3,(H,26,29)
InChIKeyXISIHDBPJLPKJO-UHFFFAOYSA-N
XLogP0.49
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600364) is 1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is CC(C1CCOCC1)N1NC(C#N)C2C(=O)NC(C3CCC3c3ncccn3)NC21.
What is the InChIKey of 1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is XISIHDBPJLPKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-12(13-5-9-30-10-6-13)28-20-17(16(11-22)27-28)21(29)26-19(25-20)15-4-3-14(15)18-23-7-2-8-24-18/h2,7-8,12-17,19-20,25,27H,3-6,9-10H2,1H3,(H,26,29).
What are the key properties of 1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 411.51 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-yl)ethyl]-4-oxo-6-(2-pyrimidin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).