[(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

C33H31Br2N15O3S — CID 166722321

IUPAC[(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
SMILESCS(=O)(=O)c1nc(NCc2nc3ccccc3[nH]2)c2nc(C(O)[C@@H]3CCCCN3c3nc(NCc4nc5ccccc5[nH]4)c4ncc(Br)n4n3)c(Br)n2n1
InChIInChI=1S/C33H31Br2N15O3S/c1-54(52,53)33-45-29(37-16-24-41-19-10-4-5-11-20(19)42-24)31-43-25(27(35)50(31)47-33)26(51)21-12-6-7-13-48(21)32-44-28(30-38-14-22(34)49(30)46-32)36-15-23-39-17-8-2-3-9-18(17)40-23/h2-5,8-11,14,21,26,51H,6-7,12-13,15-16H2,1H3,(H,39,40)(H,41,42)(H,36,44,46)(H,37,45,47)/t21-,26?/m0/s1
InChIKeyRSVGSVMISUFJBF-GVNKFJBHSA-N
MW877.59 g/mol
LogP4.56
Rot. Bonds10

About [(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

[(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 (PubChem CID 166722321) has the molecular formula C33H31Br2N15O3S and a molecular weight of 877.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166722321
Molecular FormulaC33H31Br2N15O3S
Molecular Weight877.59 g/mol
Exact Mass875.08
IUPAC Name[(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
SMILESCS(=O)(=O)c1nc(NCc2nc3ccccc3[nH]2)c2nc(C(O)[C@@H]3CCCCN3c3nc(NCc4nc5ccccc5[nH]4)c4ncc(Br)n4n3)c(Br)n2n1
InChIInChI=1S/C33H31Br2N15O3S/c1-54(52,53)33-45-29(37-16-24-41-19-10-4-5-11-20(19)42-24)31-43-25(27(35)50(31)47-33)26(51)21-12-6-7-13-48(21)32-44-28(30-38-14-22(34)49(30)46-32)36-15-23-39-17-8-2-3-9-18(17)40-23/h2-5,8-11,14,21,26,51H,6-7,12-13,15-16H2,1H3,(H,39,40)(H,41,42)(H,36,44,46)(H,37,45,47)/t21-,26?/m0/s1
InChIKeyRSVGSVMISUFJBF-GVNKFJBHSA-N
XLogP4.56
TPSA225.19 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.59
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [(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 with MolForge

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Related Compounds

[1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol
CID 166728540
N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 166728553
[1-[4-(1H-benzimidazol-2-ylmethylamino)-5-methylpyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 117088494
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
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
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
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)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
N-(1H-benzimidazol-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 2547545
N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-1-sulfonamide
CID 78991651

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CS(=O)(=O)c1nc(NCc2nc3ccccc3[nH]2)c2nc(C(O)[C@@H]3CCCCN3c3nc(NCc4nc5ccccc5[nH]4)c4ncc(Br)n4n3)c(Br)n2n1.
What is the InChIKey of [(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?
The InChIKey is RSVGSVMISUFJBF-GVNKFJBHSA-N. The full InChI is InChI=1S/C33H31Br2N15O3S/c1-54(52,53)33-45-29(37-16-24-41-19-10-4-5-11-20(19)42-24)31-43-25(27(35)50(31)47-33)26(51)21-12-6-7-13-48(21)32-44-28(30-38-14-22(34)49(30)46-32)36-15-23-39-17-8-2-3-9-18(17)40-23/h2-5,8-11,14,21,26,51H,6-7,12-13,15-16H2,1H3,(H,39,40)(H,41,42)(H,36,44,46)(H,37,45,47)/t21-,26?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 877.59 g/mol, XLogP of 4.56, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166722321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).