[1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol

C19H21BrN8O — CID 166728540

IUPAC[1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol
SMILESOCC1CCCCN1c1nc(NCc2nc3ccccc3[nH]2)c2ncc(Br)n2n1
InChIInChI=1S/C19H21BrN8O/c20-15-9-22-18-17(21-10-16-23-13-6-1-2-7-14(13)24-16)25-19(26-28(15)18)27-8-4-3-5-12(27)11-29/h1-2,6-7,9,12,29H,3-5,8,10-11H2,(H,23,24)(H,21,25,26)
InChIKeyHIEJJHJKPNNENG-UHFFFAOYSA-N
MW457.34 g/mol
LogP2.73
Rot. Bonds5

About [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol

[1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol (PubChem CID 166728540) has the molecular formula C19H21BrN8O and a molecular weight of 457.34 g/mol. Its IUPAC name is [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol
PubChem CID166728540
Molecular FormulaC19H21BrN8O
Molecular Weight457.34 g/mol
Exact Mass456.10
IUPAC Name[1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol
SMILESOCC1CCCCN1c1nc(NCc2nc3ccccc3[nH]2)c2ncc(Br)n2n1
InChIInChI=1S/C19H21BrN8O/c20-15-9-22-18-17(21-10-16-23-13-6-1-2-7-14(13)24-16)25-19(26-28(15)18)27-8-4-3-5-12(27)11-29/h1-2,6-7,9,12,29H,3-5,8,10-11H2,(H,23,24)(H,21,25,26)
InChIKeyHIEJJHJKPNNENG-UHFFFAOYSA-N
XLogP2.73
TPSA107.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromo-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-6-yl]methanol
CID 166722321
[1-[4-(1H-benzimidazol-2-ylmethylamino)-5-methylpyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 117088494
N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 166728553
N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 156846784
7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 156846814
7-bromo-2-(3,5-dimethylpiperazin-1-yl)-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 166728714
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid
CID 166722318
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
[1-[6-(benzylamino)-9-methylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10806944
7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 156846788
N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-piperidin-4-ylpyrazolo[3,4-b]pyrazin-3-amine
CID 156846880

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol?
The IUPAC name of [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol (CID 166728540) is [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol is OCC1CCCCN1c1nc(NCc2nc3ccccc3[nH]2)c2ncc(Br)n2n1.
What is the InChIKey of [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol?
The InChIKey is HIEJJHJKPNNENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN8O/c20-15-9-22-18-17(21-10-16-23-13-6-1-2-7-14(13)24-16)25-19(26-28(15)18)27-8-4-3-5-12(27)11-29/h1-2,6-7,9,12,29H,3-5,8,10-11H2,(H,23,24)(H,21,25,26).
What are the key properties of [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol?
[1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol has a molecular weight of 457.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 166728540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).