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

C40H38ClFN4O4 — CID 177374879

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C40H38ClFN4O4/c1-26-29(11-7-12-32(26)27-9-5-4-6-10-27)24-50-31-15-13-28(37(20-31)47-2)23-43-17-8-18-49-39-21-33-36(22-38(39)48-3)44-25-45-40(33)46-30-14-16-35(42)34(41)19-30/h4-7,9-16,19-22,25,43H,8,17-18,23-24H2,1-3H3,(H,44,45,46)
InChIKeyDRGUAWBWMQFXCR-UHFFFAOYSA-N
MW693.22 g/mol
LogP9.30
Rot. Bonds15

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

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine (PubChem CID 177374879) has the molecular formula C40H38ClFN4O4 and a molecular weight of 693.22 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine
PubChem CID177374879
Molecular FormulaC40H38ClFN4O4
Molecular Weight693.22 g/mol
Exact Mass692.26
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C40H38ClFN4O4/c1-26-29(11-7-12-32(26)27-9-5-4-6-10-27)24-50-31-15-13-28(37(20-31)47-2)23-43-17-8-18-49-39-21-33-36(22-38(39)48-3)44-25-45-40(33)46-30-14-16-35(42)34(41)19-30/h4-7,9-16,19-22,25,43H,8,17-18,23-24H2,1-3H3,(H,44,45,46)
InChIKeyDRGUAWBWMQFXCR-UHFFFAOYSA-N
XLogP9.30
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.22
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine (CID 177374879) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine is COc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine?
The InChIKey is DRGUAWBWMQFXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClFN4O4/c1-26-29(11-7-12-32(26)27-9-5-4-6-10-27)24-50-31-15-13-28(37(20-31)47-2)23-43-17-8-18-49-39-21-33-36(22-38(39)48-3)44-25-45-40(33)46-30-14-16-35(42)34(41)19-30/h4-7,9-16,19-22,25,43H,8,17-18,23-24H2,1-3H3,(H,44,45,46).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine has a molecular weight of 693.22 g/mol, XLogP of 9.30, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propoxy]quinazolin-4-amine is sourced from PubChem (CID 177374879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).