1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine

C29H28N8O2 — CID 164617845

IUPAC1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC/N=C(\NC#N)Nc4ccncc4)cc23)c1
InChIInChI=1S/C29H28N8O2/c1-3-21-8-7-9-23(16-21)36-28-24-17-27(26(38-2)18-25(24)34-20-35-28)39-15-6-4-5-12-32-29(33-19-30)37-22-10-13-31-14-11-22/h1,7-11,13-14,16-18,20H,4-6,12,15H2,2H3,(H,34,35,36)(H2,31,32,33,37)
InChIKeyXHHRYYIEFNUMAA-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.85
Rot. Bonds11

About 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine

1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine (PubChem CID 164617845) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine
PubChem CID164617845
Molecular FormulaC29H28N8O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC/N=C(\NC#N)Nc4ccncc4)cc23)c1
InChIInChI=1S/C29H28N8O2/c1-3-21-8-7-9-23(16-21)36-28-24-17-27(26(38-2)18-25(24)34-20-35-28)39-15-6-4-5-12-32-29(33-19-30)37-22-10-13-31-14-11-22/h1,7-11,13-14,16-18,20H,4-6,12,15H2,2H3,(H,34,35,36)(H2,31,32,33,37)
InChIKeyXHHRYYIEFNUMAA-UHFFFAOYSA-N
XLogP4.85
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino acetate
CID 143645942
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
CID 143645935
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine (CID 164617845) is 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC/N=C(\NC#N)Nc4ccncc4)cc23)c1.
What is the InChIKey of 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine?
The InChIKey is XHHRYYIEFNUMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-3-21-8-7-9-23(16-21)36-28-24-17-27(26(38-2)18-25(24)34-20-35-28)39-15-6-4-5-12-32-29(33-19-30)37-22-10-13-31-14-11-22/h1,7-11,13-14,16-18,20H,4-6,12,15H2,2H3,(H,34,35,36)(H2,31,32,33,37).
What are the key properties of 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine has a molecular weight of 520.60 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 164617845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).