2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine

C28H26N4O2 — CID 18616610

IUPAC2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
SMILESC#Cc1nc(Nc2ccc(Oc3ccccc3)c(OC)c2)c2ccccc2n1.C1CC2CC2N1
InChIInChI=1S/C23H17N3O2.C5H9N/c1-3-22-25-19-12-8-7-11-18(19)23(26-22)24-16-13-14-20(21(15-16)27-2)28-17-9-5-4-6-10-17;1-2-6-5-3-4(1)5/h1,4-15H,2H3,(H,24,25,26);4-6H,1-3H2
InChIKeyVWDXHGKPOPDZDQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.52
Rot. Bonds5

About 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine

2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine (PubChem CID 18616610) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
PubChem CID18616610
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
SMILESC#Cc1nc(Nc2ccc(Oc3ccccc3)c(OC)c2)c2ccccc2n1.C1CC2CC2N1
InChIInChI=1S/C23H17N3O2.C5H9N/c1-3-22-25-19-12-8-7-11-18(19)23(26-22)24-16-13-14-20(21(15-16)27-2)28-17-9-5-4-6-10-17;1-2-6-5-3-4(1)5/h1,4-15H,2H3,(H,24,25,26);4-6H,1-3H2
InChIKeyVWDXHGKPOPDZDQ-UHFFFAOYSA-N
XLogP5.52
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine with MolForge

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Related Compounds

Erlotinib
CID 176870
Erlotinib Hydrochloride
CID 176871
Icotinib
CID 22024915
2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline
CID 616267
6,7-dimethoxy-N-phenylquinazolin-4-amine
CID 3798
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 25150857
2-Cyclohexyl-6-methoxy-N-(1-(1-methylethyl)-4-piperidinyl)-7-(3-(1-pyrrolidinyl)propoxy)-4-quinazolinamine
CID 46224516
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
N-benzyl-6,7-dimethoxyquinazolin-4-amine
CID 1474877
6,7-dimethoxy-N-(3-methylphenyl)quinazolin-4-amine
CID 2808977
6,7-dimethoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 2808988
N2-hexyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
CID 137348638

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine?
The IUPAC name of 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine (CID 18616610) is 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine is C#Cc1nc(Nc2ccc(Oc3ccccc3)c(OC)c2)c2ccccc2n1.C1CC2CC2N1.
What is the InChIKey of 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine?
The InChIKey is VWDXHGKPOPDZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2.C5H9N/c1-3-22-25-19-12-8-7-11-18(19)23(26-22)24-16-13-14-20(21(15-16)27-2)28-17-9-5-4-6-10-17;1-2-6-5-3-4(1)5/h1,4-15H,2H3,(H,24,25,26);4-6H,1-3H2.
What are the key properties of 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine?
2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine has a molecular weight of 450.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[3.1.0]hexane;2-ethynyl-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 18616610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).