propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate

C18H21N5O2 — CID 133325485

IUPACpropan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate
SMILESCC(C)OC(=O)C(C)CNc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H21N5O2/c1-12(2)25-18(24)13(3)9-19-16-15-10-22-23(17(15)21-11-20-16)14-7-5-4-6-8-14/h4-8,10-13H,9H2,1-3H3,(H,19,20,21)
InChIKeyTUFRQTNMTGAGKB-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.82
Rot. Bonds6

About propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate

propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate (PubChem CID 133325485) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate
PubChem CID133325485
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Namepropan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate
SMILESCC(C)OC(=O)C(C)CNc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H21N5O2/c1-12(2)25-18(24)13(3)9-19-16-15-10-22-23(17(15)21-11-20-16)14-7-5-4-6-8-14/h4-8,10-13H,9H2,1-3H3,(H,19,20,21)
InChIKeyTUFRQTNMTGAGKB-UHFFFAOYSA-N
XLogP2.82
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43235572
N-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43215057
(2S)-4-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122050233
2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanamide
CID 166186833
1-cyclopentyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 133306905
N-(2,2-dimethylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 61168228
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
2-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,2-diamine
CID 63730689
(2R)-1-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 7205599
1-(4-fluorophenyl)-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 7205324
3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine
CID 83179391
dimethyl-[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]azanium
CID 6953713

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate?
The IUPAC name of propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate (CID 133325485) is propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate is CC(C)OC(=O)C(C)CNc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate?
The InChIKey is TUFRQTNMTGAGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12(2)25-18(24)13(3)9-19-16-15-10-22-23(17(15)21-11-20-16)14-7-5-4-6-8-14/h4-8,10-13H,9H2,1-3H3,(H,19,20,21).
What are the key properties of propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate?
propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate has a molecular weight of 339.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 133325485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).