2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine

C17H14N8 — CID 131967725

IUPAC2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3n[nH]c(-c4cccnc4)c23)ccc1N
InChIInChI=1S/C17H14N8/c18-7-11-6-12(3-4-13(11)19)23-16-14-15(10-2-1-5-20-8-10)24-25-17(14)22-9-21-16/h1-9,18H,19H2,(H2,21,22,23,24,25)/b18-7+
InChIKeyLXLRSCBSFUUGQO-CNHKJKLMSA-N
MW330.36 g/mol
LogP2.74
Rot. Bonds4

About 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine

2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine (PubChem CID 131967725) has the molecular formula C17H14N8 and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine
PubChem CID131967725
Molecular FormulaC17H14N8
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC Name2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3n[nH]c(-c4cccnc4)c23)ccc1N
InChIInChI=1S/C17H14N8/c18-7-11-6-12(3-4-13(11)19)23-16-14-15(10-2-1-5-20-8-10)24-25-17(14)22-9-21-16/h1-9,18H,19H2,(H2,21,22,23,24,25)/b18-7+
InChIKeyLXLRSCBSFUUGQO-CNHKJKLMSA-N
XLogP2.74
TPSA129.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 144595038
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
3-(4-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 144595032
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
2-methanimidoyl-4-N-(5-phenyl-1,3-thiazol-2-yl)benzene-1,4-diamine;molecular hydrogen
CID 143370621
3-(4-methoxyphenyl)-N-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 19082673
4-N-[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
CID 167447147
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696
2-methanimidoyl-4-N-[11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 144966810
2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine
CID 167157728
N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 162176008

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine (CID 131967725) is 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine is [H]/N=C/c1cc(Nc2ncnc3n[nH]c(-c4cccnc4)c23)ccc1N.
What is the InChIKey of 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine?
The InChIKey is LXLRSCBSFUUGQO-CNHKJKLMSA-N. The full InChI is InChI=1S/C17H14N8/c18-7-11-6-12(3-4-13(11)19)23-16-14-15(10-2-1-5-20-8-10)24-25-17(14)22-9-21-16/h1-9,18H,19H2,(H2,21,22,23,24,25)/b18-7+.
What are the key properties of 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine?
2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine has a molecular weight of 330.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 131967725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).