1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea

C24H26N6O — CID 174524934

IUPAC1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCCc1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H26N6O/c1-4-16-13-30-22(23(25)26-14-27-30)21(16)18-7-11-20(12-8-18)29-24(31)28-19-9-5-17(6-10-19)15(2)3/h5-15H,4H2,1-3H3,(H2,25,26,27)(H2,28,29,31)
InChIKeyXTSCVCUMJOJCOT-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.31
Rot. Bonds5

About 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea

1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 174524934) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID174524934
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCCc1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H26N6O/c1-4-16-13-30-22(23(25)26-14-27-30)21(16)18-7-11-20(12-8-18)29-24(31)28-19-9-5-17(6-10-19)15(2)3/h5-15H,4H2,1-3H3,(H2,25,26,27)(H2,28,29,31)
InChIKeyXTSCVCUMJOJCOT-UHFFFAOYSA-N
XLogP5.31
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(2-propan-2-ylphenyl)urea
CID 174511106
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea
CID 174511006
4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 69387843
1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 150398039
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 89334210
ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 66786237
4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 90392175
4-amino-N-(3-propoxypropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 143155939
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea
CID 139571202
2-(4-aminopyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 43445342

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea (CID 174524934) is 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea is CCc1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is XTSCVCUMJOJCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-4-16-13-30-22(23(25)26-14-27-30)21(16)18-7-11-20(12-8-18)29-24(31)28-19-9-5-17(6-10-19)15(2)3/h5-15H,4H2,1-3H3,(H2,25,26,27)(H2,28,29,31).
What are the key properties of 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea?
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 414.51 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 174524934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).