1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine

C23H21N9O — CID 146670460

IUPAC1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\c1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H21N9O/c24-16-26-23(28-19-3-1-9-25-15-19)27-18-7-5-17(6-8-18)21-29-22(31-11-13-33-14-12-31)20-4-2-10-32(20)30-21/h1-10,15H,11-14H2,(H2,26,27,28)
InChIKeyGRMCPBXXCNQNPO-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.80
Rot. Bonds4

About 1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine

1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine (PubChem CID 146670460) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
PubChem CID146670460
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\c1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H21N9O/c24-16-26-23(28-19-3-1-9-25-15-19)27-18-7-5-17(6-8-18)21-29-22(31-11-13-33-14-12-31)20-4-2-10-32(20)30-21/h1-10,15H,11-14H2,(H2,26,27,28)
InChIKeyGRMCPBXXCNQNPO-UHFFFAOYSA-N
XLogP2.80
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine (CID 146670460) is 1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine is N#CN/C(=N\c1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)Nc1cccnc1.
What is the InChIKey of 1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine?
The InChIKey is GRMCPBXXCNQNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c24-16-26-23(28-19-3-1-9-25-15-19)27-18-7-5-17(6-8-18)21-29-22(31-11-13-33-14-12-31)20-4-2-10-32(20)30-21/h1-10,15H,11-14H2,(H2,26,27,28).
What are the key properties of 1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine?
1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine has a molecular weight of 439.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine is sourced from PubChem (CID 146670460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).