N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine

C43H45ClFN5O3 — CID 177374894

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C43H45ClFN5O3/c1-29-33(30-14-9-8-10-15-30)16-13-17-34(29)38-21-18-31(43(50-38)52-3)27-46-22-11-6-4-5-7-12-23-53-41-25-35-39(26-40(41)51-2)47-28-48-42(35)49-32-19-20-37(45)36(44)24-32/h8-10,13-21,24-26,28,46H,4-7,11-12,22-23,27H2,1-3H3,(H,47,48,49)
InChIKeyZSIDGHXLTCSENF-UHFFFAOYSA-N
MW734.32 g/mol
LogP10.73
Rot. Bonds18

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine (PubChem CID 177374894) has the molecular formula C43H45ClFN5O3 and a molecular weight of 734.32 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine
PubChem CID177374894
Molecular FormulaC43H45ClFN5O3
Molecular Weight734.32 g/mol
Exact Mass733.32
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C43H45ClFN5O3/c1-29-33(30-14-9-8-10-15-30)16-13-17-34(29)38-21-18-31(43(50-38)52-3)27-46-22-11-6-4-5-7-12-23-53-41-25-35-39(26-40(41)51-2)47-28-48-42(35)49-32-19-20-37(45)36(44)24-32/h8-10,13-21,24-26,28,46H,4-7,11-12,22-23,27H2,1-3H3,(H,47,48,49)
InChIKeyZSIDGHXLTCSENF-UHFFFAOYSA-N
XLogP10.73
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.32
LogP ≤ 510.73
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-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]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

Related Compounds

CID 123631
CID 123631
CID 2051
CID 2051
CID 11488320
CID 11488320
CID 10458325
CID 10458325
CID 25127713
CID 25127713
CID 3035187
CID 3035187
CID 5330175
CID 5330175
CID 78209992
CID 78209992
CID 5329009
CID 5329009
CID 1474853
CID 1474853
CID 10471217
CID 10471217
CID 5329048
CID 5329048

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine (CID 177374894) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine?
The InChIKey is ZSIDGHXLTCSENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClFN5O3/c1-29-33(30-14-9-8-10-15-30)16-13-17-34(29)38-21-18-31(43(50-38)52-3)27-46-22-11-6-4-5-7-12-23-53-41-25-35-39(26-40(41)51-2)47-28-48-42(35)49-32-19-20-37(45)36(44)24-32/h8-10,13-21,24-26,28,46H,4-7,11-12,22-23,27H2,1-3H3,(H,47,48,49).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine has a molecular weight of 734.32 g/mol, XLogP of 10.73, 18 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-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine is sourced from PubChem (CID 177374894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).