3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile

C23H20N6O2 — CID 56605422

IUPAC3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile
SMILESCOc1ccc(Cn2ncc3c(N4CC(Oc5cccc(C#N)c5)C4)ncnc32)cc1
InChIInChI=1S/C23H20N6O2/c1-30-18-7-5-16(6-8-18)12-29-23-21(11-27-29)22(25-15-26-23)28-13-20(14-28)31-19-4-2-3-17(9-19)10-24/h2-9,11,15,20H,12-14H2,1H3
InChIKeyRHPPTVOOCVIBFE-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.02
Rot. Bonds6

About 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile

3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile (PubChem CID 56605422) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile
PubChem CID56605422
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile
SMILESCOc1ccc(Cn2ncc3c(N4CC(Oc5cccc(C#N)c5)C4)ncnc32)cc1
InChIInChI=1S/C23H20N6O2/c1-30-18-7-5-16(6-8-18)12-29-23-21(11-27-29)22(25-15-26-23)28-13-20(14-28)31-19-4-2-3-17(9-19)10-24/h2-9,11,15,20H,12-14H2,1H3
InChIKeyRHPPTVOOCVIBFE-UHFFFAOYSA-N
XLogP3.02
TPSA89.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidine
CID 3659259
methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133362047
1-benzyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 84818538
1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 142925913
[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone
CID 59732443
3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile
CID 22031328
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
(2S,6R)-4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 866557
3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
CID 169006656
4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
CID 118623275
1-[(2-chlorophenyl)methyl]-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 27825659
1-benzyl-N-(2,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4897823

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile?
The IUPAC name of 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile (CID 56605422) is 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile is COc1ccc(Cn2ncc3c(N4CC(Oc5cccc(C#N)c5)C4)ncnc32)cc1.
What is the InChIKey of 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile?
The InChIKey is RHPPTVOOCVIBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-30-18-7-5-16(6-8-18)12-29-23-21(11-27-29)22(25-15-26-23)28-13-20(14-28)31-19-4-2-3-17(9-19)10-24/h2-9,11,15,20H,12-14H2,1H3.
What are the key properties of 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile?
3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile has a molecular weight of 412.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 56605422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).