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

C31H32N8O2 — CID 149175098

IUPAC1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC/N=C(\NC#N)Nc4cccnc4)cc23)c1
InChIInChI=1S/C31H32N8O2/c1-3-23-11-9-12-24(17-23)38-30-26-18-29(28(40-2)19-27(26)36-22-37-30)41-16-8-6-4-5-7-15-34-31(35-21-32)39-25-13-10-14-33-20-25/h1,9-14,17-20,22H,4-8,15-16H2,2H3,(H2,34,35,39)(H,36,37,38)
InChIKeyWZVDJOCODASVRT-UHFFFAOYSA-N
MW548.65 g/mol
LogP5.63
Rot. Bonds13

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

1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine (PubChem CID 149175098) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine
PubChem CID149175098
Molecular FormulaC31H32N8O2
Molecular Weight548.65 g/mol
Exact Mass548.26
IUPAC Name1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC/N=C(\NC#N)Nc4cccnc4)cc23)c1
InChIInChI=1S/C31H32N8O2/c1-3-23-11-9-12-24(17-23)38-30-26-18-29(28(40-2)19-27(26)36-22-37-30)41-16-8-6-4-5-7-15-34-31(35-21-32)39-25-13-10-14-33-20-25/h1,9-14,17-20,22H,4-8,15-16H2,2H3,(H2,34,35,39)(H,36,37,38)
InChIKeyWZVDJOCODASVRT-UHFFFAOYSA-N
XLogP5.63
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 55.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine (CID 149175098) is 1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC/N=C(\NC#N)Nc4cccnc4)cc23)c1.
What is the InChIKey of 1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine?
The InChIKey is WZVDJOCODASVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-3-23-11-9-12-24(17-23)38-30-26-18-29(28(40-2)19-27(26)36-22-37-30)41-16-8-6-4-5-7-15-34-31(35-21-32)39-25-13-10-14-33-20-25/h1,9-14,17-20,22H,4-8,15-16H2,2H3,(H2,34,35,39)(H,36,37,38).
What are the key properties of 1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine?
1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine has a molecular weight of 548.65 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine is sourced from PubChem (CID 149175098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).