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

C21H27N7O2 — CID 135873871

IUPAC6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C)nc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1
InChIInChI=1S/C21H27N7O2/c1-12-8-13(2)24-19(23-12)15-10-27(11-15)14(3)18-25-20-17(21(29)26-18)9-22-28(20)16-4-6-30-7-5-16/h8-9,14-16H,4-7,10-11H2,1-3H3,(H,25,26,29)/t14-/m1/s1
InChIKeyNGXJCCRRROOSBL-CQSZACIVSA-N
MW409.49 g/mol
LogP2.04
Rot. Bonds4

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

6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873871) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873871
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C)nc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1
InChIInChI=1S/C21H27N7O2/c1-12-8-13(2)24-19(23-12)15-10-27(11-15)14(3)18-25-20-17(21(29)26-18)9-22-28(20)16-4-6-30-7-5-16/h8-9,14-16H,4-7,10-11H2,1-3H3,(H,25,26,29)/t14-/m1/s1
InChIKeyNGXJCCRRROOSBL-CQSZACIVSA-N
XLogP2.04
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873871) is 6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(C)nc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1.
What is the InChIKey of 6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NGXJCCRRROOSBL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-12-8-13(2)24-19(23-12)15-10-27(11-15)14(3)18-25-20-17(21(29)26-18)9-22-28(20)16-4-6-30-7-5-16/h8-9,14-16H,4-7,10-11H2,1-3H3,(H,25,26,29)/t14-/m1/s1.
What are the key properties of 6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[3-(4,6-dimethylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).