methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C23H23N5O3 — CID 86964224

IUPACmethyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOc1ccc(C(Nc2ncnc3c2cnn3CC(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C23H23N5O3/c1-3-31-18-11-9-17(10-12-18)21(16-7-5-4-6-8-16)27-22-19-13-26-28(14-20(29)30-2)23(19)25-15-24-22/h4-13,15,21H,3,14H2,1-2H3,(H,24,25,27)
InChIKeySPEXYIXVRGHSFC-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.60
Rot. Bonds8

About methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 86964224) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID86964224
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Namemethyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOc1ccc(C(Nc2ncnc3c2cnn3CC(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C23H23N5O3/c1-3-31-18-11-9-17(10-12-18)21(16-7-5-4-6-8-16)27-22-19-13-26-28(14-20(29)30-2)23(19)25-15-24-22/h4-13,15,21H,3,14H2,1-2H3,(H,24,25,27)
InChIKeySPEXYIXVRGHSFC-UHFFFAOYSA-N
XLogP3.60
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4-[(2,2-dimethyl-1-phenylpropyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133349842
methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133438725
1-benzyl-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 711559
3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 95146179
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702
methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133387036
N-(4-ethoxyphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 875439
methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133308021
N-benzhydryl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 27557651
1-ethyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1107332
methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964265
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 86964224) is methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is CCOc1ccc(C(Nc2ncnc3c2cnn3CC(=O)OC)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is SPEXYIXVRGHSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-3-31-18-11-9-17(10-12-18)21(16-7-5-4-6-8-16)27-22-19-13-26-28(14-20(29)30-2)23(19)25-15-24-22/h4-13,15,21H,3,14H2,1-2H3,(H,24,25,27).
What are the key properties of methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 417.47 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 86964224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).