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

C20H25N7O2 — CID 135873872

IUPAC6-[(1R)-1-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccnc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1
InChIInChI=1S/C20H25N7O2/c1-12-3-6-21-18(23-12)14-10-26(11-14)13(2)17-24-19-16(20(28)25-17)9-22-27(19)15-4-7-29-8-5-15/h3,6,9,13-15H,4-5,7-8,10-11H2,1-2H3,(H,24,25,28)/t13-/m1/s1
InChIKeyMSKLKBGHUUNXFW-CYBMUJFWSA-N
MW395.47 g/mol
LogP1.73
Rot. Bonds4

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

6-[(1R)-1-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873872) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 6-[(1R)-1-[3-(4-methylpyrimidin-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-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873872
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name6-[(1R)-1-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccnc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1
InChIInChI=1S/C20H25N7O2/c1-12-3-6-21-18(23-12)14-10-26(11-14)13(2)17-24-19-16(20(28)25-17)9-22-27(19)15-4-7-29-8-5-15/h3,6,9,13-15H,4-5,7-8,10-11H2,1-2H3,(H,24,25,28)/t13-/m1/s1
InChIKeyMSKLKBGHUUNXFW-CYBMUJFWSA-N
XLogP1.73
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.73
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-(4-methylpyrimidin-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-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873872) is 6-[(1R)-1-[3-(4-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccnc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1.
What is the InChIKey of 6-[(1R)-1-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MSKLKBGHUUNXFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-12-3-6-21-18(23-12)14-10-26(11-14)13(2)17-24-19-16(20(28)25-17)9-22-27(19)15-4-7-29-8-5-15/h3,6,9,13-15H,4-5,7-8,10-11H2,1-2H3,(H,24,25,28)/t13-/m1/s1.
What are the key properties of 6-[(1R)-1-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 395.47 g/mol, XLogP of 1.73, 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-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).