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

C21H17N7O — CID 142854342

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2ncc3c(N/N=C/c4c[nH]c5ccccc45)ncnc32)c1
InChIInChI=1S/C21H17N7O/c1-29-16-6-4-5-15(9-16)28-21-18(12-26-28)20(23-13-24-21)27-25-11-14-10-22-19-8-3-2-7-17(14)19/h2-13,22H,1H3,(H,23,24,27)/b25-11+
InChIKeySMLNENHFUOSHIA-OPEKNORGSA-N
MW383.42 g/mol
LogP3.75
Rot. Bonds5

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

N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 142854342) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID142854342
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2ncc3c(N/N=C/c4c[nH]c5ccccc45)ncnc32)c1
InChIInChI=1S/C21H17N7O/c1-29-16-6-4-5-15(9-16)28-21-18(12-26-28)20(23-13-24-21)27-25-11-14-10-22-19-8-3-2-7-17(14)19/h2-13,22H,1H3,(H,23,24,27)/b25-11+
InChIKeySMLNENHFUOSHIA-OPEKNORGSA-N
XLogP3.75
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'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-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 77313025
N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 77313168
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 135699371
2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 72636247
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
CID 78416977
2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135873537
N-[[4-(dimethylamino)phenyl]methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 3741959
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 135651634
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxybenzamide
CID 135458765
1-(3-fluorophenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434963
N-[(3-methylphenyl)methylideneamino]-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 175967320

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 142854342) is N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(-n2ncc3c(N/N=C/c4c[nH]c5ccccc45)ncnc32)c1.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SMLNENHFUOSHIA-OPEKNORGSA-N. The full InChI is InChI=1S/C21H17N7O/c1-29-16-6-4-5-15(9-16)28-21-18(12-26-28)20(23-13-24-21)27-25-11-14-10-22-19-8-3-2-7-17(14)19/h2-13,22H,1H3,(H,23,24,27)/b25-11+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 383.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 142854342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).