N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine

C19H20F3N9 — CID 156846784

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(c2nc(NCc3nc4ccccc4[nH]3)c3ncc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H20F3N9/c1-29-6-8-30(9-7-29)18-27-16(17-24-10-14(19(20,21)22)31(17)28-18)23-11-15-25-12-4-2-3-5-13(12)26-15/h2-5,10H,6-9,11H2,1H3,(H,25,26)(H,23,27,28)
InChIKeyJHRFWIAOODKPMS-UHFFFAOYSA-N
MW431.43 g/mol
LogP2.38
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine

N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 156846784) has the molecular formula C19H20F3N9 and a molecular weight of 431.43 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID156846784
Molecular FormulaC19H20F3N9
Molecular Weight431.43 g/mol
Exact Mass431.18
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(c2nc(NCc3nc4ccccc4[nH]3)c3ncc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H20F3N9/c1-29-6-8-30(9-7-29)18-27-16(17-24-10-14(19(20,21)22)31(17)28-18)23-11-15-25-12-4-2-3-5-13(12)26-15/h2-5,10H,6-9,11H2,1H3,(H,25,26)(H,23,27,28)
InChIKeyJHRFWIAOODKPMS-UHFFFAOYSA-N
XLogP2.38
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
[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
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
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
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
[1-[4-(1H-benzimidazol-2-ylmethylamino)-5-methylpyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 117088494
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
[(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
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
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine (CID 156846784) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine is CN1CCN(c2nc(NCc3nc4ccccc4[nH]3)c3ncc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JHRFWIAOODKPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N9/c1-29-6-8-30(9-7-29)18-27-16(17-24-10-14(19(20,21)22)31(17)28-18)23-11-15-25-12-4-2-3-5-13(12)26-15/h2-5,10H,6-9,11H2,1H3,(H,25,26)(H,23,27,28).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 431.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 156846784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).