4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine

C35H36FN7O2 — CID 143665379

IUPAC4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc3cc(OC)c(OCCN4CCN(C)CC4)cc23)ccc1N
InChIInChI=1S/C35H36FN7O2/c1-42-12-14-43(15-13-42)16-17-45-33-20-28-31(21-32(33)44-2)40-34(41-35(28)39-26-9-11-30(38)25(18-26)22-37)24-8-10-27(29(36)19-24)23-6-4-3-5-7-23/h3-11,18-22,37H,12-17,38H2,1-2H3,(H,39,40,41)/b37-22+
InChIKeyWMNNCRDENMVOOG-SEBMTOOBSA-N
MW605.72 g/mol
LogP6.06
Rot. Bonds10

About 4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine

4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine (PubChem CID 143665379) has the molecular formula C35H36FN7O2 and a molecular weight of 605.72 g/mol. Its IUPAC name is 4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine
PubChem CID143665379
Molecular FormulaC35H36FN7O2
Molecular Weight605.72 g/mol
Exact Mass605.29
IUPAC Name4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc3cc(OC)c(OCCN4CCN(C)CC4)cc23)ccc1N
InChIInChI=1S/C35H36FN7O2/c1-42-12-14-43(15-13-42)16-17-45-33-20-28-31(21-32(33)44-2)40-34(41-35(28)39-26-9-11-30(38)25(18-26)22-37)24-8-10-27(29(36)19-24)23-6-4-3-5-7-23/h3-11,18-22,37H,12-17,38H2,1-2H3,(H,39,40,41)/b37-22+
InChIKeyWMNNCRDENMVOOG-SEBMTOOBSA-N
XLogP6.06
TPSA112.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 90842997
6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxyquinazolin-4-amine
CID 25013868
4-N-[2-(2,4-dichlorophenyl)quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine
CID 142172419
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
N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 123568175
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225635
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride
CID 67301088
N-(1H-indol-5-yl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 22030671
2-(3-aminophenyl)-N-(1H-indazol-5-yl)-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 89271177
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225610
tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361974
6,7-dimethoxy-2-(4-methoxyphenyl)-N-phenylquinazolin-4-amine
CID 117088726

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine?
The IUPAC name of 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) is 4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine is [H]/N=C/c1cc(Nc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc3cc(OC)c(OCCN4CCN(C)CC4)cc23)ccc1N.
What is the InChIKey of 4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine?
The InChIKey is WMNNCRDENMVOOG-SEBMTOOBSA-N. The full InChI is InChI=1S/C35H36FN7O2/c1-42-12-14-43(15-13-42)16-17-45-33-20-28-31(21-32(33)44-2)40-34(41-35(28)39-26-9-11-30(38)25(18-26)22-37)24-8-10-27(29(36)19-24)23-6-4-3-5-7-23/h3-11,18-22,37H,12-17,38H2,1-2H3,(H,39,40,41)/b37-22+.
What are the key properties of 4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine?
4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine has a molecular weight of 605.72 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-fluoro-4-phenylphenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine is sourced from PubChem (CID 143665379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).