4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C21H20N6O3 — CID 71225557

IUPAC4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(-c3ccnc(OC)c3)n3ncnc(N)c23)c1
InChIInChI=1S/C21H20N6O3/c1-29-15-5-3-4-13(8-15)11-24-21(28)16-10-17(14-6-7-23-18(9-14)30-2)27-19(16)20(22)25-12-26-27/h3-10,12H,11H2,1-2H3,(H,24,28)(H2,22,25,26)
InChIKeyPPUAPFIXVCTDMV-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.32
Rot. Bonds6

About 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 71225557) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID71225557
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(-c3ccnc(OC)c3)n3ncnc(N)c23)c1
InChIInChI=1S/C21H20N6O3/c1-29-15-5-3-4-13(8-15)11-24-21(28)16-10-17(14-6-7-23-18(9-14)30-2)27-19(16)20(22)25-12-26-27/h3-10,12H,11H2,1-2H3,(H,24,28)(H2,22,25,26)
InChIKeyPPUAPFIXVCTDMV-UHFFFAOYSA-N
XLogP2.32
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 71225557) is 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is COc1cccc(CNC(=O)c2cc(-c3ccnc(OC)c3)n3ncnc(N)c23)c1.
What is the InChIKey of 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is PPUAPFIXVCTDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-29-15-5-3-4-13(8-15)11-24-21(28)16-10-17(14-6-7-23-18(9-14)30-2)27-19(16)20(22)25-12-26-27/h3-10,12H,11H2,1-2H3,(H,24,28)(H2,22,25,26).
What are the key properties of 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 71225557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).