1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H26N6O2 — CID 135873865

IUPAC1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ccccn2)C1
InChIInChI=1S/C21H26N6O2/c1-2-18(26-12-14(13-26)17-5-3-4-8-22-17)19-24-20-16(21(28)25-19)11-23-27(20)15-6-9-29-10-7-15/h3-5,8,11,14-15,18H,2,6-7,9-10,12-13H2,1H3,(H,24,25,28)/t18-/m1/s1
InChIKeyCOKQFQABDOCGAG-GOSISDBHSA-N
MW394.48 g/mol
LogP2.42
Rot. Bonds5

About 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873865) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873865
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ccccn2)C1
InChIInChI=1S/C21H26N6O2/c1-2-18(26-12-14(13-26)17-5-3-4-8-22-17)19-24-20-16(21(28)25-19)11-23-27(20)15-6-9-29-10-7-15/h3-5,8,11,14-15,18H,2,6-7,9-10,12-13H2,1H3,(H,24,25,28)/t18-/m1/s1
InChIKeyCOKQFQABDOCGAG-GOSISDBHSA-N
XLogP2.42
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873865) is 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ccccn2)C1.
What is the InChIKey of 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is COKQFQABDOCGAG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-2-18(26-12-14(13-26)17-5-3-4-8-22-17)19-24-20-16(21(28)25-19)11-23-27(20)15-6-9-29-10-7-15/h3-5,8,11,14-15,18H,2,6-7,9-10,12-13H2,1H3,(H,24,25,28)/t18-/m1/s1.
What are the key properties of 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[(1R)-1-(3-pyridin-2-ylazetidin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).