1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea

C26H39N7O3 — CID 135698234

IUPAC1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea
SMILESCCOc1ccc(NC(=O)N(C)CCCN(C)C)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C26H39N7O3/c1-8-18(9-2)24-27-17(4)22-25(34)29-23(30-33(22)24)20-16-19(12-13-21(20)36-10-3)28-26(35)32(7)15-11-14-31(5)6/h12-13,16,18H,8-11,14-15H2,1-7H3,(H,28,35)(H,29,30,34)
InChIKeyUIKDBUAJJGJCOK-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.11
Rot. Bonds11

About 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea

1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea (PubChem CID 135698234) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea
PubChem CID135698234
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Name1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea
SMILESCCOc1ccc(NC(=O)N(C)CCCN(C)C)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C26H39N7O3/c1-8-18(9-2)24-27-17(4)22-25(34)29-23(30-33(22)24)20-16-19(12-13-21(20)36-10-3)28-26(35)32(7)15-11-14-31(5)6/h12-13,16,18H,8-11,14-15H2,1-7H3,(H,28,35)(H,29,30,34)
InChIKeyUIKDBUAJJGJCOK-UHFFFAOYSA-N
XLogP4.11
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea (CID 135698234) is 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea is CCOc1ccc(NC(=O)N(C)CCCN(C)C)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea?
The InChIKey is UIKDBUAJJGJCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-8-18(9-2)24-27-17(4)22-25(34)29-23(30-33(22)24)20-16-19(12-13-21(20)36-10-3)28-26(35)32(7)15-11-14-31(5)6/h12-13,16,18H,8-11,14-15H2,1-7H3,(H,28,35)(H,29,30,34).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea?
1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea has a molecular weight of 497.64 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-methylurea is sourced from PubChem (CID 135698234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).