3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide

C23H26N8O3 — CID 137363524

IUPAC3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCCC4CO)nn4cccc34)c2)c1
InChIInChI=1S/C23H26N8O3/c1-24-22(33)15-9-17(11-18(10-15)34-2)29-12-20(25-14-29)26-21-19-6-4-8-31(19)28-23(27-21)30-7-3-5-16(30)13-32/h4,6,8-12,14,16,32H,3,5,7,13H2,1-2H3,(H,24,33)(H,26,27,28)
InChIKeyRSZUJPAPQWLMTQ-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.99
Rot. Bonds7

About 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide

3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide (PubChem CID 137363524) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide
PubChem CID137363524
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCCC4CO)nn4cccc34)c2)c1
InChIInChI=1S/C23H26N8O3/c1-24-22(33)15-9-17(11-18(10-15)34-2)29-12-20(25-14-29)26-21-19-6-4-8-31(19)28-23(27-21)30-7-3-5-16(30)13-32/h4,6,8-12,14,16,32H,3,5,7,13H2,1-2H3,(H,24,33)(H,26,27,28)
InChIKeyRSZUJPAPQWLMTQ-UHFFFAOYSA-N
XLogP1.99
TPSA121.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide (CID 137363524) is 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCCC4CO)nn4cccc34)c2)c1.
What is the InChIKey of 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide?
The InChIKey is RSZUJPAPQWLMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3/c1-24-22(33)15-9-17(11-18(10-15)34-2)29-12-20(25-14-29)26-21-19-6-4-8-31(19)28-23(27-21)30-7-3-5-16(30)13-32/h4,6,8-12,14,16,32H,3,5,7,13H2,1-2H3,(H,24,33)(H,26,27,28).
What are the key properties of 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide?
3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide has a molecular weight of 462.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 137363524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).