1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide

C21H26N6O2 — CID 71016631

IUPAC1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(Cc2ccn3ncnc(Nc4cccc(OC)c4)c23)C1
InChIInChI=1S/C21H26N6O2/c1-22-21(28)16-5-4-9-26(13-16)12-15-8-10-27-19(15)20(23-14-24-27)25-17-6-3-7-18(11-17)29-2/h3,6-8,10-11,14,16H,4-5,9,12-13H2,1-2H3,(H,22,28)(H,23,24,25)
InChIKeyCCOPPJDTSRKUOK-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.44
Rot. Bonds6

About 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide

1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide (PubChem CID 71016631) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide
PubChem CID71016631
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(Cc2ccn3ncnc(Nc4cccc(OC)c4)c23)C1
InChIInChI=1S/C21H26N6O2/c1-22-21(28)16-5-4-9-26(13-16)12-15-8-10-27-19(15)20(23-14-24-27)25-17-6-3-7-18(11-17)29-2/h3,6-8,10-11,14,16H,4-5,9,12-13H2,1-2H3,(H,22,28)(H,23,24,25)
InChIKeyCCOPPJDTSRKUOK-UHFFFAOYSA-N
XLogP2.44
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 11395795
(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
CID 11292048
5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58745472
(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 143077729
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095
1-[(2-fluorophenyl)methyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 43919659
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
1-[(2-ethoxy-3-pyridinyl)methyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 44761442
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
3-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-2-ol
CID 143077791
(3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 174575524

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide (CID 71016631) is 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(Cc2ccn3ncnc(Nc4cccc(OC)c4)c23)C1.
What is the InChIKey of 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is CCOPPJDTSRKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-22-21(28)16-5-4-9-26(13-16)12-15-8-10-27-19(15)20(23-14-24-27)25-17-6-3-7-18(11-17)29-2/h3,6-8,10-11,14,16H,4-5,9,12-13H2,1-2H3,(H,22,28)(H,23,24,25).
What are the key properties of 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide?
1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 71016631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).