1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea

C21H22N8O2 — CID 67213718

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccnn3C)c2)c2c(N)ncnn12
InChIInChI=1S/C21H22N8O2/c1-12(2)16-10-15(18-20(22)23-11-25-29(16)18)19(30)13-5-4-6-14(9-13)26-21(31)27-17-7-8-24-28(17)3/h4-12H,1-3H3,(H2,22,23,25)(H2,26,27,31)
InChIKeyRVJVITZYJDEJES-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.04
Rot. Bonds5

About 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea (PubChem CID 67213718) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea
PubChem CID67213718
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccnn3C)c2)c2c(N)ncnn12
InChIInChI=1S/C21H22N8O2/c1-12(2)16-10-15(18-20(22)23-11-25-29(16)18)19(30)13-5-4-6-14(9-13)26-21(31)27-17-7-8-24-28(17)3/h4-12H,1-3H3,(H2,22,23,25)(H2,26,27,31)
InChIKeyRVJVITZYJDEJES-UHFFFAOYSA-N
XLogP3.04
TPSA132.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea 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-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea (CID 67213718) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea is CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccnn3C)c2)c2c(N)ncnn12.
What is the InChIKey of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea?
The InChIKey is RVJVITZYJDEJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-12(2)16-10-15(18-20(22)23-11-25-29(16)18)19(30)13-5-4-6-14(9-13)26-21(31)27-17-7-8-24-28(17)3/h4-12H,1-3H3,(H2,22,23,25)(H2,26,27,31).
What are the key properties of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea has a molecular weight of 418.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea is sourced from PubChem (CID 67213718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).