4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile

C31H23N5O3 — CID 71449339

IUPAC4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile
SMILESC#Cc1cccc(Nc2nc(Nc3cccc(Oc4ccc(C#N)cc4)c3)nc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C31H23N5O3/c1-4-20-7-5-8-22(15-20)33-30-26-17-28(37-2)29(38-3)18-27(26)35-31(36-30)34-23-9-6-10-25(16-23)39-24-13-11-21(19-32)12-14-24/h1,5-18H,2-3H3,(H2,33,34,35,36)
InChIKeyCPFONAVDKCGKGK-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.78
Rot. Bonds8

About 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile

4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile (PubChem CID 71449339) has the molecular formula C31H23N5O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile
PubChem CID71449339
Molecular FormulaC31H23N5O3
Molecular Weight513.56 g/mol
Exact Mass513.18
IUPAC Name4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile
SMILESC#Cc1cccc(Nc2nc(Nc3cccc(Oc4ccc(C#N)cc4)c3)nc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C31H23N5O3/c1-4-20-7-5-8-22(15-20)33-30-26-17-28(37-2)29(38-3)18-27(26)35-31(36-30)34-23-9-6-10-25(16-23)39-24-13-11-21(19-32)12-14-24/h1,5-18H,2-3H3,(H2,33,34,35,36)
InChIKeyCPFONAVDKCGKGK-UHFFFAOYSA-N
XLogP6.78
TPSA101.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile with MolForge

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Related Compounds

3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 169095838
N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-2-amine
CID 150674424
2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-phenylquinazoline-2,4-diamine
CID 117091404
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
6,7-dimethoxy-2-N,4-N-bis(4-methylphenyl)quinazoline-2,4-diamine;hydrochloride
CID 44532601
6,7-dimethoxy-4-N-phenyl-2-N-pyrimidin-2-ylquinazoline-2,4-diamine
CID 117087219
1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155680236
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
CID 142773010
N-[3-(3-chlorophenoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine
CID 122628510
4-(3-methoxyphenoxy)benzonitrile
CID 15643687

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile?
The IUPAC name of 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile (CID 71449339) is 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile.
What is the SMILES notation for 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile?
The canonical SMILES for 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile is C#Cc1cccc(Nc2nc(Nc3cccc(Oc4ccc(C#N)cc4)c3)nc3cc(OC)c(OC)cc23)c1.
What is the InChIKey of 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile?
The InChIKey is CPFONAVDKCGKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O3/c1-4-20-7-5-8-22(15-20)33-30-26-17-28(37-2)29(38-3)18-27(26)35-31(36-30)34-23-9-6-10-25(16-23)39-24-13-11-21(19-32)12-14-24/h1,5-18H,2-3H3,(H2,33,34,35,36).
What are the key properties of 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile?
4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile has a molecular weight of 513.56 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(3-ethynylanilino)-6,7-dimethoxyquinazolin-2-yl]amino]phenoxy]benzonitrile is sourced from PubChem (CID 71449339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).