1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea

C26H28FN7O2 — CID 59231974

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(CN4CCOCC4)n4ncnc(N)c34)cc2C)c1
InChIInChI=1S/C26H28FN7O2/c1-16-3-5-21(27)23(11-16)32-26(35)31-22-6-4-18(12-17(22)2)20-13-19(14-33-7-9-36-10-8-33)34-24(20)25(28)29-15-30-34/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,28,29,30)(H2,31,32,35)
InChIKeyIBCHPJBGPXHYDL-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.21
Rot. Bonds5

About 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 59231974) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID59231974
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(CN4CCOCC4)n4ncnc(N)c34)cc2C)c1
InChIInChI=1S/C26H28FN7O2/c1-16-3-5-21(27)23(11-16)32-26(35)31-22-6-4-18(12-17(22)2)20-13-19(14-33-7-9-36-10-8-33)34-24(20)25(28)29-15-30-34/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,28,29,30)(H2,31,32,35)
InChIKeyIBCHPJBGPXHYDL-UHFFFAOYSA-N
XLogP4.21
TPSA109.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 59231974) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(CN4CCOCC4)n4ncnc(N)c34)cc2C)c1.
What is the InChIKey of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is IBCHPJBGPXHYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-16-3-5-21(27)23(11-16)32-26(35)31-22-6-4-18(12-17(22)2)20-13-19(14-33-7-9-36-10-8-33)34-24(20)25(28)29-15-30-34/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,28,29,30)(H2,31,32,35).
What are the key properties of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 489.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 59231974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).