N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine

C40H39ClFN5O3 — CID 177374892

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C40H39ClFN5O3/c1-26-30(27-11-6-4-7-12-27)13-10-14-31(26)35-18-15-28(40(47-35)49-3)24-43-19-8-5-9-20-50-38-22-32-36(23-37(38)48-2)44-25-45-39(32)46-29-16-17-34(42)33(41)21-29/h4,6-7,10-18,21-23,25,43H,5,8-9,19-20,24H2,1-3H3,(H,44,45,46)
InChIKeyFRCYUJLTCPHQMY-UHFFFAOYSA-N
MW692.24 g/mol
LogP9.56
Rot. Bonds15

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine (PubChem CID 177374892) has the molecular formula C40H39ClFN5O3 and a molecular weight of 692.24 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine
PubChem CID177374892
Molecular FormulaC40H39ClFN5O3
Molecular Weight692.24 g/mol
Exact Mass691.27
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C40H39ClFN5O3/c1-26-30(27-11-6-4-7-12-27)13-10-14-31(26)35-18-15-28(40(47-35)49-3)24-43-19-8-5-9-20-50-38-22-32-36(23-37(38)48-2)44-25-45-39(32)46-29-16-17-34(42)33(41)21-29/h4,6-7,10-18,21-23,25,43H,5,8-9,19-20,24H2,1-3H3,(H,44,45,46)
InChIKeyFRCYUJLTCPHQMY-UHFFFAOYSA-N
XLogP9.56
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.24
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine (CID 177374892) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine?
The InChIKey is FRCYUJLTCPHQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClFN5O3/c1-26-30(27-11-6-4-7-12-27)13-10-14-31(26)35-18-15-28(40(47-35)49-3)24-43-19-8-5-9-20-50-38-22-32-36(23-37(38)48-2)44-25-45-39(32)46-29-16-17-34(42)33(41)21-29/h4,6-7,10-18,21-23,25,43H,5,8-9,19-20,24H2,1-3H3,(H,44,45,46).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine has a molecular weight of 692.24 g/mol, XLogP of 9.56, 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-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine is sourced from PubChem (CID 177374892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).