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

C27H24N6O2 — CID 16739883

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-naphthalen-2-ylurea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)c2c(N)ncnn12
InChIInChI=1S/C27H24N6O2/c1-16(2)23-14-22(24-26(28)29-15-30-33(23)24)25(34)19-8-5-9-20(13-19)31-27(35)32-21-11-10-17-6-3-4-7-18(17)12-21/h3-16H,1-2H3,(H2,28,29,30)(H2,31,32,35)
InChIKeyDFQXDYVZCOUQOI-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.46
Rot. Bonds5

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

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-naphthalen-2-ylurea (PubChem CID 16739883) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 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-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-naphthalen-2-ylurea
PubChem CID16739883
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-naphthalen-2-ylurea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)c2c(N)ncnn12
InChIInChI=1S/C27H24N6O2/c1-16(2)23-14-22(24-26(28)29-15-30-33(23)24)25(34)19-8-5-9-20(13-19)31-27(35)32-21-11-10-17-6-3-4-7-18(17)12-21/h3-16H,1-2H3,(H2,28,29,30)(H2,31,32,35)
InChIKeyDFQXDYVZCOUQOI-UHFFFAOYSA-N
XLogP5.46
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.46
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-naphthalen-2-ylurea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-naphthalen-2-ylurea (CID 16739883) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-naphthalen-2-ylurea.
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-naphthalen-2-ylurea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-naphthalen-2-ylurea is CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)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-naphthalen-2-ylurea?
The InChIKey is DFQXDYVZCOUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-16(2)23-14-22(24-26(28)29-15-30-33(23)24)25(34)19-8-5-9-20(13-19)31-27(35)32-21-11-10-17-6-3-4-7-18(17)12-21/h3-16H,1-2H3,(H2,28,29,30)(H2,31,32,35).
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-naphthalen-2-ylurea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-naphthalen-2-ylurea has a molecular weight of 464.53 g/mol, XLogP of 5.46, 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-naphthalen-2-ylurea is sourced from PubChem (CID 16739883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).