1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

C26H28FN7O3 — CID 66656645

IUPAC1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CO)c(CN4CCOCC4)n4ncnc(N)c34)cc2F)c1
InChIInChI=1S/C26H28FN7O3/c1-16-3-2-4-18(11-16)31-26(36)32-21-6-5-17(12-20(21)27)23-19(14-35)22(13-33-7-9-37-10-8-33)34-24(23)25(28)29-15-30-34/h2-6,11-12,15,35H,7-10,13-14H2,1H3,(H2,28,29,30)(H2,31,32,36)
InChIKeyFNBCMLWHNNBOQU-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.39
Rot. Bonds6

About 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (PubChem CID 66656645) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
PubChem CID66656645
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CO)c(CN4CCOCC4)n4ncnc(N)c34)cc2F)c1
InChIInChI=1S/C26H28FN7O3/c1-16-3-2-4-18(11-16)31-26(36)32-21-6-5-17(12-20(21)27)23-19(14-35)22(13-33-7-9-37-10-8-33)34-24(23)25(28)29-15-30-34/h2-6,11-12,15,35H,7-10,13-14H2,1H3,(H2,28,29,30)(H2,31,32,36)
InChIKeyFNBCMLWHNNBOQU-UHFFFAOYSA-N
XLogP3.39
TPSA130.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (CID 66656645) is 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3c(CO)c(CN4CCOCC4)n4ncnc(N)c34)cc2F)c1.
What is the InChIKey of 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
The InChIKey is FNBCMLWHNNBOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-16-3-2-4-18(11-16)31-26(36)32-21-6-5-17(12-20(21)27)23-19(14-35)22(13-33-7-9-37-10-8-33)34-24(23)25(28)29-15-30-34/h2-6,11-12,15,35H,7-10,13-14H2,1H3,(H2,28,29,30)(H2,31,32,36).
What are the key properties of 1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea has a molecular weight of 505.55 g/mol, XLogP of 3.39, 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-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 66656645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).