4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine

C31H36N6O4 — CID 134345067

IUPAC4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine
SMILESC=NNc1ccc(Nc2nc(-c3cccc(NC4OC4CCC)c3)nc3cc(OCCOC)c(OC)cc23)cc1C
InChIInChI=1S/C31H36N6O4/c1-6-8-26-31(41-26)34-21-10-7-9-20(16-21)29-35-25-18-28(40-14-13-38-4)27(39-5)17-23(25)30(36-29)33-22-11-12-24(37-32-3)19(2)15-22/h7,9-12,15-18,26,31,34,37H,3,6,8,13-14H2,1-2,4-5H3,(H,33,35,36)
InChIKeyIXSYVCQLCGDBHA-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.35
Rot. Bonds14

About 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine

4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine (PubChem CID 134345067) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine
PubChem CID134345067
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC Name4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine
SMILESC=NNc1ccc(Nc2nc(-c3cccc(NC4OC4CCC)c3)nc3cc(OCCOC)c(OC)cc23)cc1C
InChIInChI=1S/C31H36N6O4/c1-6-8-26-31(41-26)34-21-10-7-9-20(16-21)29-35-25-18-28(40-14-13-38-4)27(39-5)17-23(25)30(36-29)33-22-11-12-24(37-32-3)19(2)15-22/h7,9-12,15-18,26,31,34,37H,3,6,8,13-14H2,1-2,4-5H3,(H,33,35,36)
InChIKeyIXSYVCQLCGDBHA-UHFFFAOYSA-N
XLogP6.35
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine with MolForge

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Related Compounds

3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol
CID 134345065
2-(3-aminophenyl)-N-(1H-indazol-5-yl)-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 89271177
N-[3-(difluoromethoxy)phenyl]-7-methoxy-6-(2-methoxyethoxy)-2-pyridin-3-ylquinazolin-4-amine
CID 71180101
N-(3-bromophenyl)-2-chloro-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 141376740
N-[3-[6-[2-(dimethylamino)ethoxy]-4-(2H-indazol-5-ylamino)-7-methoxyquinazolin-2-yl]phenyl]pyridine-3-carboxamide
CID 137154799
7-methoxy-6-(2-methoxyethoxy)-N-[1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]indazol-5-yl]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]-1,2-dihydroquinazolin-4-amine
CID 90896752
N-(3,4-dichlorophenyl)-6-ethoxy-7-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 71180453
6,7-dimethoxy-2-(4-methoxyphenyl)-N-phenylquinazolin-4-amine
CID 117088726
[2-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-methoxyethoxy)quinazolin-2-yl]anilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 67134725
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
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine?
The IUPAC name of 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine (CID 134345067) is 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine?
The canonical SMILES for 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine is C=NNc1ccc(Nc2nc(-c3cccc(NC4OC4CCC)c3)nc3cc(OCCOC)c(OC)cc23)cc1C.
What is the InChIKey of 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine?
The InChIKey is IXSYVCQLCGDBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-6-8-26-31(41-26)34-21-10-7-9-20(16-21)29-35-25-18-28(40-14-13-38-4)27(39-5)17-23(25)30(36-29)33-22-11-12-24(37-32-3)19(2)15-22/h7,9-12,15-18,26,31,34,37H,3,6,8,13-14H2,1-2,4-5H3,(H,33,35,36).
What are the key properties of 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine?
4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine has a molecular weight of 556.67 g/mol, XLogP of 6.35, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-methoxy-7-(2-methoxyethoxy)-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-4-yl]-2-methyl-1-N-(methylideneamino)benzene-1,4-diamine is sourced from PubChem (CID 134345067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).