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

C30H30N8O2 — CID 147735525

IUPAC1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC/N=C(\NC#N)Nc4cccnc4)cc23)c1
InChIInChI=1S/C30H30N8O2/c1-3-22-10-8-11-23(16-22)37-29-25-17-28(27(39-2)18-26(25)35-21-36-29)40-15-7-5-4-6-14-33-30(34-20-31)38-24-12-9-13-32-19-24/h1,8-13,16-19,21H,4-7,14-15H2,2H3,(H2,33,34,38)(H,35,36,37)
InChIKeyGZHCSTJUZKGLGS-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.24
Rot. Bonds12

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

1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine (PubChem CID 147735525) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine
PubChem CID147735525
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC/N=C(\NC#N)Nc4cccnc4)cc23)c1
InChIInChI=1S/C30H30N8O2/c1-3-22-10-8-11-23(16-22)37-29-25-17-28(27(39-2)18-26(25)35-21-36-29)40-15-7-5-4-6-14-33-30(34-20-31)38-24-12-9-13-32-19-24/h1,8-13,16-19,21H,4-7,14-15H2,2H3,(H2,33,34,38)(H,35,36,37)
InChIKeyGZHCSTJUZKGLGS-UHFFFAOYSA-N
XLogP5.24
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.24
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-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine (CID 147735525) is 1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC/N=C(\NC#N)Nc4cccnc4)cc23)c1.
What is the InChIKey of 1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine?
The InChIKey is GZHCSTJUZKGLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-3-22-10-8-11-23(16-22)37-29-25-17-28(27(39-2)18-26(25)35-21-36-29)40-15-7-5-4-6-14-33-30(34-20-31)38-24-12-9-13-32-19-24/h1,8-13,16-19,21H,4-7,14-15H2,2H3,(H2,33,34,38)(H,35,36,37).
What are the key properties of 1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine?
1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine has a molecular weight of 534.62 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-pyridin-3-ylguanidine is sourced from PubChem (CID 147735525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).