1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C20H23N7O2 — CID 151660492

IUPAC1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESC[C@H](C1CCOCC1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3n3cccn3)nc21
InChIInChI=1S/C20H23N7O2/c1-12(13-5-9-29-10-6-13)27-19-17(15(11-21)25-27)20(28)24-18(23-19)14-3-4-16(14)26-8-2-7-22-26/h2,7-8,12-14,16H,3-6,9-10H2,1H3,(H,23,24,28)/t12-,14+,16+/m1/s1
InChIKeyQWKUAUATQNQDHG-INWMFGNUSA-N
MW393.45 g/mol
LogP2.29
Rot. Bonds4

About 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 151660492) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID151660492
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESC[C@H](C1CCOCC1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3n3cccn3)nc21
InChIInChI=1S/C20H23N7O2/c1-12(13-5-9-29-10-6-13)27-19-17(15(11-21)25-27)20(28)24-18(23-19)14-3-4-16(14)26-8-2-7-22-26/h2,7-8,12-14,16H,3-6,9-10H2,1H3,(H,23,24,28)/t12-,14+,16+/m1/s1
InChIKeyQWKUAUATQNQDHG-INWMFGNUSA-N
XLogP2.29
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 151660492) is 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is C[C@H](C1CCOCC1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3n3cccn3)nc21.
What is the InChIKey of 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is QWKUAUATQNQDHG-INWMFGNUSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-12(13-5-9-29-10-6-13)27-19-17(15(11-21)25-27)20(28)24-18(23-19)14-3-4-16(14)26-8-2-7-22-26/h2,7-8,12-14,16H,3-6,9-10H2,1H3,(H,23,24,28)/t12-,14+,16+/m1/s1.
What are the key properties of 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 393.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(oxan-4-yl)ethyl]-4-oxo-6-[(1S,2S)-2-pyrazol-1-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 151660492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).