3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea

C18H23N9O2 — CID 122184947

IUPAC3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIInChI=1S/C18H23N9O2/c1-25(2)18(28)22-11-13-3-4-14-16(26-5-7-29-8-6-26)23-15(24-27(13)14)12-9-20-17(19)21-10-12/h3-4,9-10H,5-8,11H2,1-2H3,(H,22,28)(H2,19,20,21)
InChIKeyPGRZZPIJRSXMGA-UHFFFAOYSA-N
MW397.44 g/mol
LogP0.38
Rot. Bonds4

About 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea

3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea (PubChem CID 122184947) has the molecular formula C18H23N9O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea
PubChem CID122184947
Molecular FormulaC18H23N9O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIInChI=1S/C18H23N9O2/c1-25(2)18(28)22-11-13-3-4-14-16(26-5-7-29-8-6-26)23-15(24-27(13)14)12-9-20-17(19)21-10-12/h3-4,9-10H,5-8,11H2,1-2H3,(H,22,28)(H2,19,20,21)
InChIKeyPGRZZPIJRSXMGA-UHFFFAOYSA-N
XLogP0.38
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea (CID 122184947) is 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12.
What is the InChIKey of 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea?
The InChIKey is PGRZZPIJRSXMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O2/c1-25(2)18(28)22-11-13-3-4-14-16(26-5-7-29-8-6-26)23-15(24-27(13)14)12-9-20-17(19)21-10-12/h3-4,9-10H,5-8,11H2,1-2H3,(H,22,28)(H2,19,20,21).
What are the key properties of 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea?
3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea has a molecular weight of 397.44 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 122184947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).