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

C23H22N6O2 — CID 16739794

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c2c(N)ncnn12
InChIInChI=1S/C23H22N6O2/c1-14(2)19-12-18(20-22(24)25-13-26-29(19)20)21(30)15-7-6-10-17(11-15)28-23(31)27-16-8-4-3-5-9-16/h3-14H,1-2H3,(H2,24,25,26)(H2,27,28,31)
InChIKeyYASCKFXNGQOGHI-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.31
Rot. Bonds5

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

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea (PubChem CID 16739794) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 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-phenylurea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea
PubChem CID16739794
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c2c(N)ncnn12
InChIInChI=1S/C23H22N6O2/c1-14(2)19-12-18(20-22(24)25-13-26-29(19)20)21(30)15-7-6-10-17(11-15)28-23(31)27-16-8-4-3-5-9-16/h3-14H,1-2H3,(H2,24,25,26)(H2,27,28,31)
InChIKeyYASCKFXNGQOGHI-UHFFFAOYSA-N
XLogP4.31
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-phenylurea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea (CID 16739794) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea.
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-phenylurea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea is CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)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-phenylurea?
The InChIKey is YASCKFXNGQOGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-14(2)19-12-18(20-22(24)25-13-26-29(19)20)21(30)15-7-6-10-17(11-15)28-23(31)27-16-8-4-3-5-9-16/h3-14H,1-2H3,(H2,24,25,26)(H2,27,28,31).
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-phenylurea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea has a molecular weight of 414.47 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-phenylurea is sourced from PubChem (CID 16739794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).