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

C25H26FN7O3 — CID 59404972

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-(3-fluorophenyl)urea
SMILESCOc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H26FN7O3/c1-35-22-11-16(5-6-21(22)31-25(34)30-18-4-2-3-17(26)12-18)20-13-19(14-32-7-9-36-10-8-32)33-23(20)24(27)28-15-29-33/h2-6,11-13,15H,7-10,14H2,1H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyZJQNRNUYQANZOM-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.60
Rot. Bonds6

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

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-(3-fluorophenyl)urea (PubChem CID 59404972) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 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-methoxyphenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-(3-fluorophenyl)urea
PubChem CID59404972
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-(3-fluorophenyl)urea
SMILESCOc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H26FN7O3/c1-35-22-11-16(5-6-21(22)31-25(34)30-18-4-2-3-17(26)12-18)20-13-19(14-32-7-9-36-10-8-32)33-23(20)24(27)28-15-29-33/h2-6,11-13,15H,7-10,14H2,1H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyZJQNRNUYQANZOM-UHFFFAOYSA-N
XLogP3.60
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-methoxyphenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-(3-fluorophenyl)urea (CID 59404972) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-(3-fluorophenyl)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-methoxyphenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-(3-fluorophenyl)urea is COc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1NC(=O)Nc1cccc(F)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-methoxyphenyl]-3-(3-fluorophenyl)urea?
The InChIKey is ZJQNRNUYQANZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-35-22-11-16(5-6-21(22)31-25(34)30-18-4-2-3-17(26)12-18)20-13-19(14-32-7-9-36-10-8-32)33-23(20)24(27)28-15-29-33/h2-6,11-13,15H,7-10,14H2,1H3,(H2,27,28,29)(H2,30,31,34).
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-methoxyphenyl]-3-(3-fluorophenyl)urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-(3-fluorophenyl)urea has a molecular weight of 491.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 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)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 59404972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).