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

C48H60Cl2N8O5 — CID 142777294

IUPAC6-(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
SMILESCOc1cc2ncnc(Nc3cc(Cl)ccc3CC(C)(C)COCC(C)(C)Cc3ccc(Cl)cc3Nc3ncnc4cc(OC)c(OCCCCN)cc34)c2cc1OCCCCN
InChIInChI=1S/C48H60Cl2N8O5/c1-47(2,25-31-11-13-33(49)19-37(31)57-45-35-21-43(62-17-9-7-15-51)41(59-5)23-39(35)53-29-55-45)27-61-28-48(3,4)26-32-12-14-34(50)20-38(32)58-46-36-22-44(63-18-10-8-16-52)42(60-6)24-40(36)54-30-56-46/h11-14,19-24,29-30H,7-10,15-18,25-28,51-52H2,1-6H3,(H,53,55,57)(H,54,56,58)
InChIKeyMAAXCRPHUOLYAF-UHFFFAOYSA-N
MW899.96 g/mol
LogP10.47
Rot. Bonds24

About 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

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 (PubChem CID 142777294) has the molecular formula C48H60Cl2N8O5 and a molecular weight of 899.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID142777294
Molecular FormulaC48H60Cl2N8O5
Molecular Weight899.96 g/mol
Exact Mass898.41
IUPAC Name6-(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
SMILESCOc1cc2ncnc(Nc3cc(Cl)ccc3CC(C)(C)COCC(C)(C)Cc3ccc(Cl)cc3Nc3ncnc4cc(OC)c(OCCCCN)cc34)c2cc1OCCCCN
InChIInChI=1S/C48H60Cl2N8O5/c1-47(2,25-31-11-13-33(49)19-37(31)57-45-35-21-43(62-17-9-7-15-51)41(59-5)23-39(35)53-29-55-45)27-61-28-48(3,4)26-32-12-14-34(50)20-38(32)58-46-36-22-44(63-18-10-8-16-52)42(60-6)24-40(36)54-30-56-46/h11-14,19-24,29-30H,7-10,15-18,25-28,51-52H2,1-6H3,(H,53,55,57)(H,54,56,58)
InChIKeyMAAXCRPHUOLYAF-UHFFFAOYSA-N
XLogP10.47
TPSA173.81 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.96
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1R)-1-[[2-[[6-(4-aminobutoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidin-1-ium-2-carboxylic acid
CID 90881958
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal
CID 91055671
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate
CID 141424493
N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616847
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ncnc(Nc3cc(Cl)ccc3CC(C)(C)COCC(C)(C)Cc3ccc(Cl)cc3Nc3ncnc4cc(OC)c(OCCCCN)cc34)c2cc1OCCCCN.
What is the InChIKey of 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?
The InChIKey is MAAXCRPHUOLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60Cl2N8O5/c1-47(2,25-31-11-13-33(49)19-37(31)57-45-35-21-43(62-17-9-7-15-51)41(59-5)23-39(35)53-29-55-45)27-61-28-48(3,4)26-32-12-14-34(50)20-38(32)58-46-36-22-44(63-18-10-8-16-52)42(60-6)24-40(36)54-30-56-46/h11-14,19-24,29-30H,7-10,15-18,25-28,51-52H2,1-6H3,(H,53,55,57)(H,54,56,58).
What are the key properties of 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?
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 has a molecular weight of 899.96 g/mol, XLogP of 10.47, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142777294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).