3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one

C24H30ClN5O3 — CID 59130226

IUPAC3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one
SMILESCOc1cc2ncnc(Nc3cc(Cl)c(C)cc3CN(C)C(C)C(C)=O)c2cc1OCCN
InChIInChI=1S/C24H30ClN5O3/c1-14-8-17(12-30(4)15(2)16(3)31)20(10-19(14)25)29-24-18-9-23(33-7-6-26)22(32-5)11-21(18)27-13-28-24/h8-11,13,15H,6-7,12,26H2,1-5H3,(H,27,28,29)
InChIKeyFHLJCPAXWVFJJL-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.09
Rot. Bonds10

About 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one

3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one (PubChem CID 59130226) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one.

Molecular Properties

Compound Name3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one
PubChem CID59130226
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one
SMILESCOc1cc2ncnc(Nc3cc(Cl)c(C)cc3CN(C)C(C)C(C)=O)c2cc1OCCN
InChIInChI=1S/C24H30ClN5O3/c1-14-8-17(12-30(4)15(2)16(3)31)20(10-19(14)25)29-24-18-9-23(33-7-6-26)22(32-5)11-21(18)27-13-28-24/h8-11,13,15H,6-7,12,26H2,1-5H3,(H,27,28,29)
InChIKeyFHLJCPAXWVFJJL-UHFFFAOYSA-N
XLogP4.09
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate
CID 59369386
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide
CID 68625101
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
3-[4-(2-fluoro-4-methylanilino)-6-methoxyquinazolin-7-yl]oxypropanamide
CID 130310905
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
CID 11698329
6-(4-aminobutoxy)-N-[2-[3-[3-[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-5-chlorophenyl]-7-methoxyquinazolin-4-amine
CID 142777294
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
7-[4-[2-fluoro-4-methyl-3-(2-methylprop-1-enyl)anilino]-6-methoxyquinazolin-7-yl]oxyheptanamide
CID 143778160
6,7-dimethoxy-N-(2-methyl-4-propan-2-ylphenyl)quinazolin-4-amine;ethane
CID 170967439
2-chloro-3-[[6-methoxy-7-(3-methoxypropoxy)quinazolin-4-yl]amino]phenol
CID 118112159
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one?
The IUPAC name of 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one (CID 59130226) is 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one.
What is the SMILES notation for 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one?
The canonical SMILES for 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one is COc1cc2ncnc(Nc3cc(Cl)c(C)cc3CN(C)C(C)C(C)=O)c2cc1OCCN.
What is the InChIKey of 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one?
The InChIKey is FHLJCPAXWVFJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-14-8-17(12-30(4)15(2)16(3)31)20(10-19(14)25)29-24-18-9-23(33-7-6-26)22(32-5)11-21(18)27-13-28-24/h8-11,13,15H,6-7,12,26H2,1-5H3,(H,27,28,29).
What are the key properties of 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one?
3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one has a molecular weight of 471.99 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one is sourced from PubChem (CID 59130226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).