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

C39H37ClFN5O3 — CID 177374878

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C39H37ClFN5O3/c1-25-29(26-10-5-4-6-11-26)12-9-13-30(25)34-17-14-27(39(46-34)48-3)23-42-18-7-8-19-49-37-21-31-35(22-36(37)47-2)43-24-44-38(31)45-28-15-16-33(41)32(40)20-28/h4-6,9-17,20-22,24,42H,7-8,18-19,23H2,1-3H3,(H,43,44,45)
InChIKeyOWSARESXAAVFSL-UHFFFAOYSA-N
MW678.21 g/mol
LogP9.17
Rot. Bonds14

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

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine (PubChem CID 177374878) has the molecular formula C39H37ClFN5O3 and a molecular weight of 678.21 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine
PubChem CID177374878
Molecular FormulaC39H37ClFN5O3
Molecular Weight678.21 g/mol
Exact Mass677.26
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C39H37ClFN5O3/c1-25-29(26-10-5-4-6-11-26)12-9-13-30(25)34-17-14-27(39(46-34)48-3)23-42-18-7-8-19-49-37-21-31-35(22-36(37)47-2)43-24-44-38(31)45-28-15-16-33(41)32(40)20-28/h4-6,9-17,20-22,24,42H,7-8,18-19,23H2,1-3H3,(H,43,44,45)
InChIKeyOWSARESXAAVFSL-UHFFFAOYSA-N
XLogP9.17
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.21
LogP ≤ 59.17
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-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine (CID 177374878) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine?
The InChIKey is OWSARESXAAVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClFN5O3/c1-25-29(26-10-5-4-6-11-26)12-9-13-30(25)34-17-14-27(39(46-34)48-3)23-42-18-7-8-19-49-37-21-31-35(22-36(37)47-2)43-24-44-38(31)45-28-15-16-33(41)32(40)20-28/h4-6,9-17,20-22,24,42H,7-8,18-19,23H2,1-3H3,(H,43,44,45).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine has a molecular weight of 678.21 g/mol, XLogP of 9.17, 14 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-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine is sourced from PubChem (CID 177374878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).