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

C19H23BrN6O2 — CID 66952885

IUPAC(3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESCOc1cc(Br)cc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1
InChIInChI=1S/C19H23BrN6O2/c1-28-15-7-13(20)6-14(8-15)24-19-18-12(2-5-26(18)23-11-22-19)9-25-4-3-16(21)17(27)10-25/h2,5-8,11,16-17,27H,3-4,9-10,21H2,1H3,(H,22,23,24)/t16-,17-/m1/s1
InChIKeyRWDUIGIJSZFTQA-IAGOWNOFSA-N
MW447.34 g/mol
LogP2.14
Rot. Bonds5

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

(3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (PubChem CID 66952885) has the molecular formula C19H23BrN6O2 and a molecular weight of 447.34 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
PubChem CID66952885
Molecular FormulaC19H23BrN6O2
Molecular Weight447.34 g/mol
Exact Mass446.11
IUPAC Name(3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESCOc1cc(Br)cc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1
InChIInChI=1S/C19H23BrN6O2/c1-28-15-7-13(20)6-14(8-15)24-19-18-12(2-5-26(18)23-11-22-19)9-25-4-3-16(21)17(27)10-25/h2,5-8,11,16-17,27H,3-4,9-10,21H2,1H3,(H,22,23,24)/t16-,17-/m1/s1
InChIKeyRWDUIGIJSZFTQA-IAGOWNOFSA-N
XLogP2.14
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (CID 66952885) is (3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is COc1cc(Br)cc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1.
What is the InChIKey of (3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The InChIKey is RWDUIGIJSZFTQA-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H23BrN6O2/c1-28-15-7-13(20)6-14(8-15)24-19-18-12(2-5-26(18)23-11-22-19)9-25-4-3-16(21)17(27)10-25/h2,5-8,11,16-17,27H,3-4,9-10,21H2,1H3,(H,22,23,24)/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
(3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol has a molecular weight of 447.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-[[4-(3-bromo-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 66952885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).