4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide

C20H30IN7S — CID 119120543

IUPAC4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CCN(Cc2cccs2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H29N7S.HI/c21-19(26-10-12-27(13-11-26)20-22-6-2-7-23-20)24-15-17-4-8-25(9-5-17)16-18-3-1-14-28-18;/h1-3,6-7,14,17H,4-5,8-13,15-16H2,(H2,21,24);1H
InChIKeyUVMRNUKTRGYJLQ-UHFFFAOYSA-N
MW527.48 g/mol
LogP2.51
Rot. Bonds5

About 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide

4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119120543) has the molecular formula C20H30IN7S and a molecular weight of 527.48 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119120543
Molecular FormulaC20H30IN7S
Molecular Weight527.48 g/mol
Exact Mass527.13
IUPAC Name4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CCN(Cc2cccs2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H29N7S.HI/c21-19(26-10-12-27(13-11-26)20-22-6-2-7-23-20)24-15-17-4-8-25(9-5-17)16-18-3-1-14-28-18;/h1-3,6-7,14,17H,4-5,8-13,15-16H2,(H2,21,24);1H
InChIKeyUVMRNUKTRGYJLQ-UHFFFAOYSA-N
XLogP2.51
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-thiazol-2-yl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide
CID 111084395
tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084469
N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 75534650
1-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111084415
tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111084378
N'-[[(2R)-oxolan-2-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122097338
N'-(2-hydroxy-2-thiophen-2-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119148458
N'-(2-bicyclo[2.2.1]heptanylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120739
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084462
1-(thiophen-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 22748866
N'-[2-[cyclopropyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120397

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 119120543) is 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1CCN(Cc2cccs2)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UVMRNUKTRGYJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7S.HI/c21-19(26-10-12-27(13-11-26)20-22-6-2-7-23-20)24-15-17-4-8-25(9-5-17)16-18-3-1-14-28-18;/h1-3,6-7,14,17H,4-5,8-13,15-16H2,(H2,21,24);1H.
What are the key properties of 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 527.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119120543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).