(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol

C19H24N6O3 — CID 11292048

IUPAC(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
SMILESCOc1cccc(Nc2ncnn3ccc(CN4C[C@@H](O)C(N)[C@@H](O)C4)c23)c1
InChIInChI=1S/C19H24N6O3/c1-28-14-4-2-3-13(7-14)23-19-18-12(5-6-25(18)22-11-21-19)8-24-9-15(26)17(20)16(27)10-24/h2-7,11,15-17,26-27H,8-10,20H2,1H3,(H,21,22,23)/t15-,16+,17?
InChIKeyDUCNRZFDWQJQQW-SJPCQFCGSA-N
MW384.44 g/mol
LogP0.35
Rot. Bonds5

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

(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol (PubChem CID 11292048) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol.

Molecular Properties

Compound Name(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
PubChem CID11292048
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
SMILESCOc1cccc(Nc2ncnn3ccc(CN4C[C@@H](O)C(N)[C@@H](O)C4)c23)c1
InChIInChI=1S/C19H24N6O3/c1-28-14-4-2-3-13(7-14)23-19-18-12(5-6-25(18)22-11-21-19)8-24-9-15(26)17(20)16(27)10-24/h2-7,11,15-17,26-27H,8-10,20H2,1H3,(H,21,22,23)/t15-,16+,17?
InChIKeyDUCNRZFDWQJQQW-SJPCQFCGSA-N
XLogP0.35
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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
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
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
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 143077729
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-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952175
(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
5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 53322058

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol?
The IUPAC name of (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) is (3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol.
What is the SMILES notation for (3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol?
The canonical SMILES for (3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol is COc1cccc(Nc2ncnn3ccc(CN4C[C@@H](O)C(N)[C@@H](O)C4)c23)c1.
What is the InChIKey of (3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol?
The InChIKey is DUCNRZFDWQJQQW-SJPCQFCGSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-28-14-4-2-3-13(7-14)23-19-18-12(5-6-25(18)22-11-21-19)8-24-9-15(26)17(20)16(27)10-24/h2-7,11,15-17,26-27H,8-10,20H2,1H3,(H,21,22,23)/t15-,16+,17?.
What are the key properties of (3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol?
(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol has a molecular weight of 384.44 g/mol, XLogP of 0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol is sourced from PubChem (CID 11292048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).