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

C21H26N6O2 — CID 135873842

IUPAC6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1
InChIInChI=1S/C21H26N6O2/c1-13-4-3-5-18(23-13)15-11-26(12-15)14(2)19-24-20-17(21(28)25-19)10-22-27(20)16-6-8-29-9-7-16/h3-5,10,14-16H,6-9,11-12H2,1-2H3,(H,24,25,28)/t14-/m1/s1
InChIKeyZMJGKMRHKFVVGS-CQSZACIVSA-N
MW394.48 g/mol
LogP2.33
Rot. Bonds4

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

6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873842) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873842
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1
InChIInChI=1S/C21H26N6O2/c1-13-4-3-5-18(23-13)15-11-26(12-15)14(2)19-24-20-17(21(28)25-19)10-22-27(20)16-6-8-29-9-7-16/h3-5,10,14-16H,6-9,11-12H2,1-2H3,(H,24,25,28)/t14-/m1/s1
InChIKeyZMJGKMRHKFVVGS-CQSZACIVSA-N
XLogP2.33
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873842) is 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1.
What is the InChIKey of 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZMJGKMRHKFVVGS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13-4-3-5-18(23-13)15-11-26(12-15)14(2)19-24-20-17(21(28)25-19)10-22-27(20)16-6-8-29-9-7-16/h3-5,10,14-16H,6-9,11-12H2,1-2H3,(H,24,25,28)/t14-/m1/s1.
What are the key properties of 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).