N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine

C41H40ClFN4O5 — CID 177374881

IUPACN-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C41H40ClFN4O5/c1-26-28(12-8-13-31(26)27-10-6-5-7-11-27)24-52-30-19-37(48-2)33(38(20-30)49-3)23-44-16-9-17-51-40-21-32-36(22-39(40)50-4)45-25-46-41(32)47-29-14-15-35(43)34(42)18-29/h5-8,10-15,18-22,25,44H,9,16-17,23-24H2,1-4H3,(H,45,46,47)
InChIKeyDMOOGJIRMQGHML-UHFFFAOYSA-N
MW723.25 g/mol
LogP9.30
Rot. Bonds16

About N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine (PubChem CID 177374881) has the molecular formula C41H40ClFN4O5 and a molecular weight of 723.25 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine
PubChem CID177374881
Molecular FormulaC41H40ClFN4O5
Molecular Weight723.25 g/mol
Exact Mass722.27
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C41H40ClFN4O5/c1-26-28(12-8-13-31(26)27-10-6-5-7-11-27)24-52-30-19-37(48-2)33(38(20-30)49-3)23-44-16-9-17-51-40-21-32-36(22-39(40)50-4)45-25-46-41(32)47-29-14-15-35(43)34(42)18-29/h5-8,10-15,18-22,25,44H,9,16-17,23-24H2,1-4H3,(H,45,46,47)
InChIKeyDMOOGJIRMQGHML-UHFFFAOYSA-N
XLogP9.30
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.25
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine (CID 177374881) is N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine?
The InChIKey is DMOOGJIRMQGHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClFN4O5/c1-26-28(12-8-13-31(26)27-10-6-5-7-11-27)24-52-30-19-37(48-2)33(38(20-30)49-3)23-44-16-9-17-51-40-21-32-36(22-39(40)50-4)45-25-46-41(32)47-29-14-15-35(43)34(42)18-29/h5-8,10-15,18-22,25,44H,9,16-17,23-24H2,1-4H3,(H,45,46,47).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 723.25 g/mol, XLogP of 9.30, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[3-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 177374881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).