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

C18H15N7O — CID 78416977

IUPAC1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2ncc3c(NN=Cc4ccncc4)ncnc32)cc1
InChIInChI=1S/C18H15N7O/c1-26-15-4-2-14(3-5-15)25-18-16(11-23-25)17(20-12-21-18)24-22-10-13-6-8-19-9-7-13/h2-12H,1H3,(H,20,21,24)
InChIKeyXJTYMXROKHFETH-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.67
Rot. Bonds5

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

1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 78416977) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID78416977
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2ncc3c(NN=Cc4ccncc4)ncnc32)cc1
InChIInChI=1S/C18H15N7O/c1-26-15-4-2-14(3-5-15)25-18-16(11-23-25)17(20-12-21-18)24-22-10-13-6-8-19-9-7-13/h2-12H,1H3,(H,20,21,24)
InChIKeyXJTYMXROKHFETH-UHFFFAOYSA-N
XLogP2.67
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.67
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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Related Compounds

1-(3-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 77313057
N-[(3-methylphenyl)methylideneamino]-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 175967320
1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239979
N-[[4-(dimethylamino)phenyl]methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 3741959
2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 72636247
N-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1069938
N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 77313168
1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1069951
9-(3-methoxyphenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]purin-6-amine
CID 6539725
N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142854342
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 3569216
N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine
CID 72636240

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine (CID 78416977) is 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-n2ncc3c(NN=Cc4ccncc4)ncnc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XJTYMXROKHFETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O/c1-26-15-4-2-14(3-5-15)25-18-16(11-23-25)17(20-12-21-18)24-22-10-13-6-8-19-9-7-13/h2-12H,1H3,(H,20,21,24).
What are the key properties of 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 345.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 78416977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).