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

C41H41ClFN5O3 — CID 177374893

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C41H41ClFN5O3/c1-27-31(28-12-7-6-8-13-28)14-11-15-32(27)36-19-16-29(41(48-36)50-3)25-44-20-9-4-5-10-21-51-39-23-33-37(24-38(39)49-2)45-26-46-40(33)47-30-17-18-35(43)34(42)22-30/h6-8,11-19,22-24,26,44H,4-5,9-10,20-21,25H2,1-3H3,(H,45,46,47)
InChIKeyVVLHCHPQYBPEER-UHFFFAOYSA-N
MW706.26 g/mol
LogP9.95
Rot. Bonds16

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

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine (PubChem CID 177374893) has the molecular formula C41H41ClFN5O3 and a molecular weight of 706.26 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine
PubChem CID177374893
Molecular FormulaC41H41ClFN5O3
Molecular Weight706.26 g/mol
Exact Mass705.29
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C41H41ClFN5O3/c1-27-31(28-12-7-6-8-13-28)14-11-15-32(27)36-19-16-29(41(48-36)50-3)25-44-20-9-4-5-10-21-51-39-23-33-37(24-38(39)49-2)45-26-46-40(33)47-30-17-18-35(43)34(42)22-30/h6-8,11-19,22-24,26,44H,4-5,9-10,20-21,25H2,1-3H3,(H,45,46,47)
InChIKeyVVLHCHPQYBPEER-UHFFFAOYSA-N
XLogP9.95
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.26
LogP ≤ 59.95
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-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine (CID 177374893) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine?
The InChIKey is VVLHCHPQYBPEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClFN5O3/c1-27-31(28-12-7-6-8-13-28)14-11-15-32(27)36-19-16-29(41(48-36)50-3)25-44-20-9-4-5-10-21-51-39-23-33-37(24-38(39)49-2)45-26-46-40(33)47-30-17-18-35(43)34(42)22-30/h6-8,11-19,22-24,26,44H,4-5,9-10,20-21,25H2,1-3H3,(H,45,46,47).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine has a molecular weight of 706.26 g/mol, XLogP of 9.95, 16 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-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine is sourced from PubChem (CID 177374893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).