[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate

C20H25N7O3 — CID 11395795

IUPAC[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
SMILESCOc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](OC(N)=O)C4)c23)c1
InChIInChI=1S/C20H25N7O3/c1-29-15-4-2-3-14(9-15)25-19-18-13(5-8-27(18)24-12-23-19)10-26-7-6-16(21)17(11-26)30-20(22)28/h2-5,8-9,12,16-17H,6-7,10-11,21H2,1H3,(H2,22,28)(H,23,24,25)/t16-,17-/m1/s1
InChIKeyHGVGDNGGINLGNT-IAGOWNOFSA-N
MW411.47 g/mol
LogP1.48
Rot. Bonds6

About [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate

[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate (PubChem CID 11395795) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
PubChem CID11395795
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
SMILESCOc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](OC(N)=O)C4)c23)c1
InChIInChI=1S/C20H25N7O3/c1-29-15-4-2-3-14(9-15)25-19-18-13(5-8-27(18)24-12-23-19)10-26-7-6-16(21)17(11-26)30-20(22)28/h2-5,8-9,12,16-17H,6-7,10-11,21H2,1H3,(H2,22,28)(H,23,24,25)/t16-,17-/m1/s1
InChIKeyHGVGDNGGINLGNT-IAGOWNOFSA-N
XLogP1.48
TPSA133.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate with MolForge

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Related Compounds

(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
1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 71016631
(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
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
(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,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
(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
(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952175
[(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium
CID 143303213
5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine
CID 70823928

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate?
The IUPAC name of [(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) is [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate is COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](OC(N)=O)C4)c23)c1.
What is the InChIKey of [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate?
The InChIKey is HGVGDNGGINLGNT-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-29-15-4-2-3-14(9-15)25-19-18-13(5-8-27(18)24-12-23-19)10-26-7-6-16(21)17(11-26)30-20(22)28/h2-5,8-9,12,16-17H,6-7,10-11,21H2,1H3,(H2,22,28)(H,23,24,25)/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate?
[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate has a molecular weight of 411.47 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 11395795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).