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'}

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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).