N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H18N6O2 — CID 77313168

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2ncc3c(NN=Cc4ccc5c(c4)CCO5)ncnc32)c1
InChIInChI=1S/C21H18N6O2/c1-28-17-4-2-3-16(10-17)27-21-18(12-25-27)20(22-13-23-21)26-24-11-14-5-6-19-15(9-14)7-8-29-19/h2-6,9-13H,7-8H2,1H3,(H,22,23,26)
InChIKeyDJWZAUWHLVLNTI-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.20
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 77313168) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID77313168
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2ncc3c(NN=Cc4ccc5c(c4)CCO5)ncnc32)c1
InChIInChI=1S/C21H18N6O2/c1-28-17-4-2-3-16(10-17)27-21-18(12-25-27)20(22-13-23-21)26-24-11-14-5-6-19-15(9-14)7-8-29-19/h2-6,9-13H,7-8H2,1H3,(H,22,23,26)
InChIKeyDJWZAUWHLVLNTI-UHFFFAOYSA-N
XLogP3.20
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.20
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-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142854342
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
CID 78416977
N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 77313025
2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 72636247
N-[[4-(dimethylamino)phenyl]methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 3741959
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
1-(3-fluorophenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434963
N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine
CID 72636240
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 17401866
(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 41077002

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 77313168) is N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(-n2ncc3c(NN=Cc4ccc5c(c4)CCO5)ncnc32)c1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DJWZAUWHLVLNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-28-17-4-2-3-16(10-17)27-21-18(12-25-27)20(22-13-23-21)26-24-11-14-5-6-19-15(9-14)7-8-29-19/h2-6,9-13H,7-8H2,1H3,(H,22,23,26).
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 386.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 77313168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).