2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine

C34H34N6O2 — CID 90842997

IUPAC2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2nc(-c3cccc(-c4ccccc4)c3)nc3cc(OC)c(OCCN4CCCC4)cc23)ccc1N
InChIInChI=1S/C34H34N6O2/c1-41-31-21-30-28(20-32(31)42-17-16-40-14-5-6-15-40)34(37-27-12-13-29(36)26(19-27)22-35)39-33(38-30)25-11-7-10-24(18-25)23-8-3-2-4-9-23/h2-4,7-13,18-22,35H,5-6,14-17,36H2,1H3,(H,37,38,39)/b35-22+
InChIKeyIBEBXTLTXDFDBI-FADJLKOXSA-N
MW558.69 g/mol
LogP6.77
Rot. Bonds10

About 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine

2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine (PubChem CID 90842997) has the molecular formula C34H34N6O2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine
PubChem CID90842997
Molecular FormulaC34H34N6O2
Molecular Weight558.69 g/mol
Exact Mass558.27
IUPAC Name2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2nc(-c3cccc(-c4ccccc4)c3)nc3cc(OC)c(OCCN4CCCC4)cc23)ccc1N
InChIInChI=1S/C34H34N6O2/c1-41-31-21-30-28(20-32(31)42-17-16-40-14-5-6-15-40)34(37-27-12-13-29(36)26(19-27)22-35)39-33(38-30)25-11-7-10-24(18-25)23-8-3-2-4-9-23/h2-4,7-13,18-22,35H,5-6,14-17,36H2,1H3,(H,37,38,39)/b35-22+
InChIKeyIBEBXTLTXDFDBI-FADJLKOXSA-N
XLogP6.77
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine
CID 143665379
N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 123568175
N-(1H-indazol-5-yl)-7-methoxy-6-(2-morpholin-4-ylethoxy)-2-(5-phenylcyclohexa-1,5-dien-1-yl)quinazolin-4-amine
CID 91268583
2-(3-aminophenyl)-N-(1H-indazol-5-yl)-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 89271177
2-(3-aminophenyl)-6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 117092365
5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid
CID 66826096
4-N-[2-(2,4-dichlorophenyl)quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine
CID 142172419
6,7-dimethoxy-2-(4-methoxyphenyl)-N-phenylquinazolin-4-amine
CID 117088726
9-methoxy-3-phenyl-8-(2-pyrrolidin-1-ylethoxy)-[1,2,4]triazolo[4,3-c]quinazoline
CID 142687218
2-imidazol-1-yl-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163446240
2-methoxy-N-methyl-3-(3-piperidin-1-ylpropoxy)acridin-9-amine
CID 130345795
N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]pyridine-3-carboxamide
CID 25011913

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine?
The IUPAC name of 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine (CID 90842997) is 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine is [H]/N=C/c1cc(Nc2nc(-c3cccc(-c4ccccc4)c3)nc3cc(OC)c(OCCN4CCCC4)cc23)ccc1N.
What is the InChIKey of 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine?
The InChIKey is IBEBXTLTXDFDBI-FADJLKOXSA-N. The full InChI is InChI=1S/C34H34N6O2/c1-41-31-21-30-28(20-32(31)42-17-16-40-14-5-6-15-40)34(37-27-12-13-29(36)26(19-27)22-35)39-33(38-30)25-11-7-10-24(18-25)23-8-3-2-4-9-23/h2-4,7-13,18-22,35H,5-6,14-17,36H2,1H3,(H,37,38,39)/b35-22+.
What are the key properties of 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine?
2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine has a molecular weight of 558.69 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 90842997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).