1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C26H27F4N7O3 — CID 143480302

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2cc(CN3CCOCC3)n3c2C(N)=NCN3)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C26H27F4N7O3/c1-39-22-10-15(2-5-20(22)34-25(38)35-21-11-16(26(28,29)30)3-4-19(21)27)18-12-17(13-36-6-8-40-9-7-36)37-23(18)24(31)32-14-33-37/h2-5,10-12,33H,6-9,13-14H2,1H3,(H2,31,32)(H2,34,35,38)
InChIKeyVVUYXZOZMVPSOU-UHFFFAOYSA-N
MW561.54 g/mol
LogP4.02
Rot. Bonds6

About 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 143480302) has the molecular formula C26H27F4N7O3 and a molecular weight of 561.54 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID143480302
Molecular FormulaC26H27F4N7O3
Molecular Weight561.54 g/mol
Exact Mass561.21
IUPAC Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2cc(CN3CCOCC3)n3c2C(N)=NCN3)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C26H27F4N7O3/c1-39-22-10-15(2-5-20(22)34-25(38)35-21-11-16(26(28,29)30)3-4-19(21)27)18-12-17(13-36-6-8-40-9-7-36)37-23(18)24(31)32-14-33-37/h2-5,10-12,33H,6-9,13-14H2,1H3,(H2,31,32)(H2,34,35,38)
InChIKeyVVUYXZOZMVPSOU-UHFFFAOYSA-N
XLogP4.02
TPSA118.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 143480302) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COc1cc(-c2cc(CN3CCOCC3)n3c2C(N)=NCN3)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is VVUYXZOZMVPSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7O3/c1-39-22-10-15(2-5-20(22)34-25(38)35-21-11-16(26(28,29)30)3-4-19(21)27)18-12-17(13-36-6-8-40-9-7-36)37-23(18)24(31)32-14-33-37/h2-5,10-12,33H,6-9,13-14H2,1H3,(H2,31,32)(H2,34,35,38).
What are the key properties of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 561.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143480302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).