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

C30H28N6O3 — CID 16739855

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(4-phenylmethoxyphenyl)urea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)c2c(N)ncnn12
InChIInChI=1S/C30H28N6O3/c1-19(2)26-16-25(27-29(31)32-18-33-36(26)27)28(37)21-9-6-10-23(15-21)35-30(38)34-22-11-13-24(14-12-22)39-17-20-7-4-3-5-8-20/h3-16,18-19H,17H2,1-2H3,(H2,31,32,33)(H2,34,35,38)
InChIKeyKKVKEHQMNCTHOL-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.89
Rot. Bonds8

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

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(4-phenylmethoxyphenyl)urea (PubChem CID 16739855) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 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-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(4-phenylmethoxyphenyl)urea
PubChem CID16739855
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(4-phenylmethoxyphenyl)urea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)c2c(N)ncnn12
InChIInChI=1S/C30H28N6O3/c1-19(2)26-16-25(27-29(31)32-18-33-36(26)27)28(37)21-9-6-10-23(15-21)35-30(38)34-22-11-13-24(14-12-22)39-17-20-7-4-3-5-8-20/h3-16,18-19H,17H2,1-2H3,(H2,31,32,33)(H2,34,35,38)
InChIKeyKKVKEHQMNCTHOL-UHFFFAOYSA-N
XLogP5.89
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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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-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(4-phenylmethoxyphenyl)urea (CID 16739855) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(4-phenylmethoxyphenyl)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-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(4-phenylmethoxyphenyl)urea is CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)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-(4-phenylmethoxyphenyl)urea?
The InChIKey is KKVKEHQMNCTHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-19(2)26-16-25(27-29(31)32-18-33-36(26)27)28(37)21-9-6-10-23(15-21)35-30(38)34-22-11-13-24(14-12-22)39-17-20-7-4-3-5-8-20/h3-16,18-19H,17H2,1-2H3,(H2,31,32,33)(H2,34,35,38).
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-(4-phenylmethoxyphenyl)urea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 520.59 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 16739855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).