1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine

C20H19N7O — CID 53239943

IUPAC1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2nc(C)c3c(NN=C(C)c4ccncc4)ncnc32)c1
InChIInChI=1S/C20H19N7O/c1-13(15-7-9-21-10-8-15)24-25-19-18-14(2)26-27(20(18)23-12-22-19)16-5-4-6-17(11-16)28-3/h4-12H,1-3H3,(H,22,23,25)
InChIKeyMMXTYLZRZDGJDX-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.36
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53239943) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53239943
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2nc(C)c3c(NN=C(C)c4ccncc4)ncnc32)c1
InChIInChI=1S/C20H19N7O/c1-13(15-7-9-21-10-8-15)24-25-19-18-14(2)26-27(20(18)23-12-22-19)16-5-4-6-17(11-16)28-3/h4-12H,1-3H3,(H,22,23,25)
InChIKeyMMXTYLZRZDGJDX-UHFFFAOYSA-N
XLogP3.36
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53239943) is 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(-n2nc(C)c3c(NN=C(C)c4ccncc4)ncnc32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MMXTYLZRZDGJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c1-13(15-7-9-21-10-8-15)24-25-19-18-14(2)26-27(20(18)23-12-22-19)16-5-4-6-17(11-16)28-3/h4-12H,1-3H3,(H,22,23,25).
What are the key properties of 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 373.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-methyl-N-(1-pyridin-4-ylethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53239943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).