2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C21H28FN9O — CID 178000689

IUPAC2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESC/N=N/c1ccc(-c2ccn3nc(NC4CCN(CCOC)CC4F)nc(N)c23)nc1C
InChIInChI=1S/C21H28FN9O/c1-13-16(28-24-2)4-5-17(25-13)14-6-9-31-19(14)20(23)27-21(29-31)26-18-7-8-30(10-11-32-3)12-15(18)22/h4-6,9,15,18H,7-8,10-12H2,1-3H3,(H3,23,26,27,29)/b28-24+
InChIKeySZGIRYQKPIBPMO-ZZIIXHQDSA-N
MW441.52 g/mol
LogP2.87
Rot. Bonds7

About 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178000689) has the molecular formula C21H28FN9O and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID178000689
Molecular FormulaC21H28FN9O
Molecular Weight441.52 g/mol
Exact Mass441.24
IUPAC Name2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESC/N=N/c1ccc(-c2ccn3nc(NC4CCN(CCOC)CC4F)nc(N)c23)nc1C
InChIInChI=1S/C21H28FN9O/c1-13-16(28-24-2)4-5-17(25-13)14-6-9-31-19(14)20(23)27-21(29-31)26-18-7-8-30(10-11-32-3)12-15(18)22/h4-6,9,15,18H,7-8,10-12H2,1-3H3,(H3,23,26,27,29)/b28-24+
InChIKeySZGIRYQKPIBPMO-ZZIIXHQDSA-N
XLogP2.87
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178000689) is 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is C/N=N/c1ccc(-c2ccn3nc(NC4CCN(CCOC)CC4F)nc(N)c23)nc1C.
What is the InChIKey of 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is SZGIRYQKPIBPMO-ZZIIXHQDSA-N. The full InChI is InChI=1S/C21H28FN9O/c1-13-16(28-24-2)4-5-17(25-13)14-6-9-31-19(14)20(23)27-21(29-31)26-18-7-8-30(10-11-32-3)12-15(18)22/h4-6,9,15,18H,7-8,10-12H2,1-3H3,(H3,23,26,27,29)/b28-24+.
What are the key properties of 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 441.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178000689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).