1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H17N5O2 — CID 167753148

IUPAC1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CC(COc4ccccc4)C3)nc21
InChIInChI=1S/C16H17N5O2/c1-20-14-13(7-17-20)15(22)19-16(18-14)21-8-11(9-21)10-23-12-5-3-2-4-6-12/h2-7,11H,8-10H2,1H3,(H,18,19,22)
InChIKeyAVKHMHMSYKQAMH-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.17
Rot. Bonds4

About 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167753148) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167753148
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CC(COc4ccccc4)C3)nc21
InChIInChI=1S/C16H17N5O2/c1-20-14-13(7-17-20)15(22)19-16(18-14)21-8-11(9-21)10-23-12-5-3-2-4-6-12/h2-7,11H,8-10H2,1H3,(H,18,19,22)
InChIKeyAVKHMHMSYKQAMH-UHFFFAOYSA-N
XLogP1.17
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 141390559
1-tert-butyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260810
1-methyl-6-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137193673
1-methyl-6-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137226125
6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137205782
6-[(3S)-3-benzylmorpholin-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137195965
6-[2-(phenoxymethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137263067
1-methyl-6-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135455617
1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
1-tert-butyl-6-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264676
6-benzyl-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 163926898
6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137145491

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 167753148) is 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(N3CC(COc4ccccc4)C3)nc21.
What is the InChIKey of 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AVKHMHMSYKQAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-20-14-13(7-17-20)15(22)19-16(18-14)21-8-11(9-21)10-23-12-5-3-2-4-6-12/h2-7,11H,8-10H2,1H3,(H,18,19,22).
What are the key properties of 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 311.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167753148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).