[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride

C13H25Cl3N6O — CID 122191363

IUPAC[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(CN2CCN(C(=O)[C@@H]3CCCN3)CC2)[nH]1
InChIInChI=1S/C13H22N6O.3ClH/c14-13-16-8-10(17-13)9-18-4-6-19(7-5-18)12(20)11-2-1-3-15-11;;;/h8,11,15H,1-7,9H2,(H3,14,16,17);3*1H/t11-;;;/m0.../s1
InChIKeyGFONSMLXJSOZKP-XVSRHIFFSA-N
MW387.74 g/mol
LogP0.65
Rot. Bonds3

About [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride

[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride (PubChem CID 122191363) has the molecular formula C13H25Cl3N6O and a molecular weight of 387.74 g/mol. Its IUPAC name is [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride.

Molecular Properties

Compound Name[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride
PubChem CID122191363
Molecular FormulaC13H25Cl3N6O
Molecular Weight387.74 g/mol
Exact Mass386.12
IUPAC Name[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(CN2CCN(C(=O)[C@@H]3CCCN3)CC2)[nH]1
InChIInChI=1S/C13H22N6O.3ClH/c14-13-16-8-10(17-13)9-18-4-6-19(7-5-18)12(20)11-2-1-3-15-11;;;/h8,11,15H,1-7,9H2,(H3,14,16,17);3*1H/t11-;;;/m0.../s1
InChIKeyGFONSMLXJSOZKP-XVSRHIFFSA-N
XLogP0.65
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride?
The IUPAC name of [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride (CID 122191363) is [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride.
What is the SMILES notation for [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride?
The canonical SMILES for [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride is Cl.Cl.Cl.Nc1ncc(CN2CCN(C(=O)[C@@H]3CCCN3)CC2)[nH]1.
What is the InChIKey of [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride?
The InChIKey is GFONSMLXJSOZKP-XVSRHIFFSA-N. The full InChI is InChI=1S/C13H22N6O.3ClH/c14-13-16-8-10(17-13)9-18-4-6-19(7-5-18)12(20)11-2-1-3-15-11;;;/h8,11,15H,1-7,9H2,(H3,14,16,17);3*1H/t11-;;;/m0.../s1.
What are the key properties of [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride?
[4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride has a molecular weight of 387.74 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-1H-imidazol-5-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;trihydrochloride is sourced from PubChem (CID 122191363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).