1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H25N7O2 — CID 135873868

IUPAC1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Cc2ncccn2)C1
InChIInChI=1S/C20H25N7O2/c1-13(26-11-14(12-26)9-17-21-5-2-6-22-17)18-24-19-16(20(28)25-18)10-23-27(19)15-3-7-29-8-4-15/h2,5-6,10,13-15H,3-4,7-9,11-12H2,1H3,(H,24,25,28)/t13-/m1/s1
InChIKeyOVHFNCGGAUKBHK-CYBMUJFWSA-N
MW395.47 g/mol
LogP1.50
Rot. Bonds5

About 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873868) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873868
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Cc2ncccn2)C1
InChIInChI=1S/C20H25N7O2/c1-13(26-11-14(12-26)9-17-21-5-2-6-22-17)18-24-19-16(20(28)25-18)10-23-27(19)15-3-7-29-8-4-15/h2,5-6,10,13-15H,3-4,7-9,11-12H2,1H3,(H,24,25,28)/t13-/m1/s1
InChIKeyOVHFNCGGAUKBHK-CYBMUJFWSA-N
XLogP1.50
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873868) is 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Cc2ncccn2)C1.
What is the InChIKey of 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OVHFNCGGAUKBHK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-13(26-11-14(12-26)9-17-21-5-2-6-22-17)18-24-19-16(20(28)25-18)10-23-27(19)15-3-7-29-8-4-15/h2,5-6,10,13-15H,3-4,7-9,11-12H2,1H3,(H,24,25,28)/t13-/m1/s1.
What are the key properties of 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 395.47 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[(1R)-1-[3-(pyrimidin-2-ylmethyl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).