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

C21H27N7O2 — CID 135873866

IUPAC6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(C)cn2)C1
InChIInChI=1S/C21H27N7O2/c1-3-17(27-11-14(12-27)18-22-8-13(2)9-23-18)19-25-20-16(21(29)26-19)10-24-28(20)15-4-6-30-7-5-15/h8-10,14-15,17H,3-7,11-12H2,1-2H3,(H,25,26,29)/t17-/m1/s1
InChIKeyFBFNPBJYMDPIDC-QGZVFWFLSA-N
MW409.49 g/mol
LogP2.12
Rot. Bonds5

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

6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873866) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873866
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(C)cn2)C1
InChIInChI=1S/C21H27N7O2/c1-3-17(27-11-14(12-27)18-22-8-13(2)9-23-18)19-25-20-16(21(29)26-19)10-24-28(20)15-4-6-30-7-5-15/h8-10,14-15,17H,3-7,11-12H2,1-2H3,(H,25,26,29)/t17-/m1/s1
InChIKeyFBFNPBJYMDPIDC-QGZVFWFLSA-N
XLogP2.12
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873866) is 6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(C)cn2)C1.
What is the InChIKey of 6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FBFNPBJYMDPIDC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-3-17(27-11-14(12-27)18-22-8-13(2)9-23-18)19-25-20-16(21(29)26-19)10-24-28(20)15-4-6-30-7-5-15/h8-10,14-15,17H,3-7,11-12H2,1-2H3,(H,25,26,29)/t17-/m1/s1.
What are the key properties of 6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[3-(5-methylpyrimidin-2-yl)azetidin-1-yl]propyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).