1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C19H21N5O2 — CID 171090745

IUPAC1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC#CCCn1nc(C)c2c(NCc3ccc(OC)cc3OC)ncnc21
InChIInChI=1S/C19H21N5O2/c1-5-6-9-24-19-17(13(2)23-24)18(21-12-22-19)20-11-14-7-8-15(25-3)10-16(14)26-4/h1,7-8,10,12H,6,9,11H2,2-4H3,(H,20,21,22)
InChIKeyZHVJCWBUKFLFMP-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.79
Rot. Bonds7

About 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 171090745) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID171090745
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC#CCCn1nc(C)c2c(NCc3ccc(OC)cc3OC)ncnc21
InChIInChI=1S/C19H21N5O2/c1-5-6-9-24-19-17(13(2)23-24)18(21-12-22-19)20-11-14-7-8-15(25-3)10-16(14)26-4/h1,7-8,10,12H,6,9,11H2,2-4H3,(H,20,21,22)
InChIKeyZHVJCWBUKFLFMP-UHFFFAOYSA-N
XLogP2.79
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431901
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091093
3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133356772
N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine
CID 165113737
6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 146443724
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091218
N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane
CID 171535788
N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178132467
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882
N-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184758
6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methyl-1H-pyrazol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 139331116

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 171090745) is 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is C#CCCn1nc(C)c2c(NCc3ccc(OC)cc3OC)ncnc21.
What is the InChIKey of 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZHVJCWBUKFLFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-5-6-9-24-19-17(13(2)23-24)18(21-12-22-19)20-11-14-7-8-15(25-3)10-16(14)26-4/h1,7-8,10,12H,6,9,11H2,2-4H3,(H,20,21,22).
What are the key properties of 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 351.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171090745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).