5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine

C18H24N8O3S — CID 70823928

IUPAC5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine
SMILESN[C@@H]1CCN(Cc2ccn3ncnc(Nc4cccc(O)c4)c23)C[C@@H]1NS(N)(=O)=O
InChIInChI=1S/C18H24N8O3S/c19-15-5-6-25(10-16(15)24-30(20,28)29)9-12-4-7-26-17(12)18(21-11-22-26)23-13-2-1-3-14(27)8-13/h1-4,7-8,11,15-16,24,27H,5-6,9-10,19H2,(H2,20,28,29)(H,21,22,23)/t15-,16+/m1/s1
InChIKeyBDTKMUUCCNJIBU-CVEARBPZSA-N
MW432.51 g/mol
LogP-0.13
Rot. Bonds6

About 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine

5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 70823928) has the molecular formula C18H24N8O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID70823928
Molecular FormulaC18H24N8O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine
SMILESN[C@@H]1CCN(Cc2ccn3ncnc(Nc4cccc(O)c4)c23)C[C@@H]1NS(N)(=O)=O
InChIInChI=1S/C18H24N8O3S/c19-15-5-6-25(10-16(15)24-30(20,28)29)9-12-4-7-26-17(12)18(21-11-22-26)23-13-2-1-3-14(27)8-13/h1-4,7-8,11,15-16,24,27H,5-6,9-10,19H2,(H2,20,28,29)(H,21,22,23)/t15-,16+/m1/s1
InChIKeyBDTKMUUCCNJIBU-CVEARBPZSA-N
XLogP-0.13
TPSA163.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Launch Full Analysis

Related Compounds

Bms-690514
CID 11349170
3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
3-({5-[(4-Amino-4-Methylpiperidin-1-Yl)methyl]pyrrolo[2,1-F][1,2,4]triazin-4-Yl}amino)-5-Bromophenol
CID 135566890
[4-(3-Hydroxy-4-methyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-carbamic acid 3-piperidin-1-yl-propyl ester
CID 44389975
2-Methyl-5-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9794758
2-Methyl-5-(5-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9859850
2-Methyl-5-(6-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 10131256
5-(5,6-Dimethyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-2-methyl-phenol
CID 10199254
4-[6-[(4-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenol
CID 135961524
US10336761, Example 275
CID 126484383
1-[4-(3-Hydroxy-4-methyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-piperidin-1-yl-propyl)-urea
CID 44389991
3-[[5-[(4-Amino-4-methylcyclohexyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromophenol
CID 155544908

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine (CID 70823928) is 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine is N[C@@H]1CCN(Cc2ccn3ncnc(Nc4cccc(O)c4)c23)C[C@@H]1NS(N)(=O)=O.
What is the InChIKey of 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is BDTKMUUCCNJIBU-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N8O3S/c19-15-5-6-25(10-16(15)24-30(20,28)29)9-12-4-7-26-17(12)18(21-11-22-26)23-13-2-1-3-14(27)8-13/h1-4,7-8,11,15-16,24,27H,5-6,9-10,19H2,(H2,20,28,29)(H,21,22,23)/t15-,16+/m1/s1.
What are the key properties of 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine?
5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 432.51 g/mol, XLogP of -0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 70823928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).