N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide

C33H38FN6O5+ — CID 145095161

IUPACN-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCC[N+]1(Cc2ccc(NC(=O)CNC=O)cc2)CCOCC1
InChIInChI=1S/C33H37FN6O5/c1-23-16-26(8-9-28(23)34)39-33-27-17-31(30(43-2)18-29(27)36-21-37-33)45-13-3-10-40(11-14-44-15-12-40)20-24-4-6-25(7-5-24)38-32(42)19-35-22-41/h4-9,16-18,21-22H,3,10-15,19-20H2,1-2H3,(H2-,35,36,37,38,39,41,42)/p+1
InChIKeyZMMOMRBBMDKVSD-UHFFFAOYSA-O
MW617.70 g/mol
LogP4.33
Rot. Bonds14

About N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide

N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide (PubChem CID 145095161) has the molecular formula C33H38FN6O5+ and a molecular weight of 617.70 g/mol. Its IUPAC name is N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide.

Molecular Properties

Compound NameN-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide
PubChem CID145095161
Molecular FormulaC33H38FN6O5+
Molecular Weight617.70 g/mol
Exact Mass617.29
IUPAC NameN-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCC[N+]1(Cc2ccc(NC(=O)CNC=O)cc2)CCOCC1
InChIInChI=1S/C33H37FN6O5/c1-23-16-26(8-9-28(23)34)39-33-27-17-31(30(43-2)18-29(27)36-21-37-33)45-13-3-10-40(11-14-44-15-12-40)20-24-4-6-25(7-5-24)38-32(42)19-35-22-41/h4-9,16-18,21-22H,3,10-15,19-20H2,1-2H3,(H2-,35,36,37,38,39,41,42)/p+1
InChIKeyZMMOMRBBMDKVSD-UHFFFAOYSA-O
XLogP4.33
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide with MolForge

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Related Compounds

N-[4-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-(oxomethylamino)acetamide;ethane;fermium;propylurea
CID 145095136
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
4-(4-fluoro-3-methylanilino)-6-methoxyquinazolin-7-ol
CID 137185960
6-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
CID 90337698
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
1-[1-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
CID 90337658
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-[3-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)propoxy]quinazolin-4-amine
CID 90337679
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide?
The IUPAC name of N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide (CID 145095161) is N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide.
What is the SMILES notation for N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide?
The canonical SMILES for N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide is COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCC[N+]1(Cc2ccc(NC(=O)CNC=O)cc2)CCOCC1.
What is the InChIKey of N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide?
The InChIKey is ZMMOMRBBMDKVSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37FN6O5/c1-23-16-26(8-9-28(23)34)39-33-27-17-31(30(43-2)18-29(27)36-21-37-33)45-13-3-10-40(11-14-44-15-12-40)20-24-4-6-25(7-5-24)38-32(42)19-35-22-41/h4-9,16-18,21-22H,3,10-15,19-20H2,1-2H3,(H2-,35,36,37,38,39,41,42)/p+1.
What are the key properties of N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide?
N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide has a molecular weight of 617.70 g/mol, XLogP of 4.33, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-4-ium-4-yl]methyl]phenyl]-2-formamidoacetamide is sourced from PubChem (CID 145095161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).