2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide

C21H24FN7O2 — CID 176741437

IUPAC2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide
SMILESC/N=C/c1c(N2CCNCC2)ccc(C(=O)Nc2cc(F)c3nc(CO)cn3c2)c1N
InChIInChI=1S/C21H24FN7O2/c1-24-9-16-18(28-6-4-25-5-7-28)3-2-15(19(16)23)21(31)27-13-8-17(22)20-26-14(12-30)11-29(20)10-13/h2-3,8-11,25,30H,4-7,12,23H2,1H3,(H,27,31)/b24-9+
InChIKeyLKKYAYFXNYQQBB-PGGKNCGUSA-N
MW425.47 g/mol
LogP1.26
Rot. Bonds5

About 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide

2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide (PubChem CID 176741437) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide
PubChem CID176741437
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide
SMILESC/N=C/c1c(N2CCNCC2)ccc(C(=O)Nc2cc(F)c3nc(CO)cn3c2)c1N
InChIInChI=1S/C21H24FN7O2/c1-24-9-16-18(28-6-4-25-5-7-28)3-2-15(19(16)23)21(31)27-13-8-17(22)20-26-14(12-30)11-29(20)10-13/h2-3,8-11,25,30H,4-7,12,23H2,1H3,(H,27,31)/b24-9+
InChIKeyLKKYAYFXNYQQBB-PGGKNCGUSA-N
XLogP1.26
TPSA120.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2,2-difluoropropyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-piperazin-1-ylbenzamide
CID 176741587
2-amino-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methyliminomethyl)-4-piperidin-4-ylbenzamide
CID 170380599
tert-butyl 4-[3-amino-4-[[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]carbamoyl]-2-(methyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741526
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-yl-2H-benzotriazole-4-carboxamide
CID 167501514
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-piperazin-1-yl-2-propylindazole-7-carboxamide
CID 167500977
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-(4-hydroxy-2-methylidenebutyl)-4-piperazin-1-ylindazole-7-carboxamide
CID 167501784
2-ethyl-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-piperazin-1-ylindazole-7-carboxamide;propane
CID 167500912
tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate
CID 176741539
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-[(2R)-2-methoxypropyl]-4-piperazin-1-ylindazole-7-carboxamide
CID 167500934
ethane;N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-(2-methoxypropyl)-4-piperazin-1-ylindazole-7-carboxamide
CID 167502185
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-(1,3-oxazol-5-ylmethyl)-4-piperazin-1-ylindazole-7-carboxamide
CID 167501220
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-methoxy-8-piperazin-1-ylquinoxaline-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 167500340

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide?
The IUPAC name of 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide (CID 176741437) is 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide?
The canonical SMILES for 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide is C/N=C/c1c(N2CCNCC2)ccc(C(=O)Nc2cc(F)c3nc(CO)cn3c2)c1N.
What is the InChIKey of 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide?
The InChIKey is LKKYAYFXNYQQBB-PGGKNCGUSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-24-9-16-18(28-6-4-25-5-7-28)3-2-15(19(16)23)21(31)27-13-8-17(22)20-26-14(12-30)11-29(20)10-13/h2-3,8-11,25,30H,4-7,12,23H2,1H3,(H,27,31)/b24-9+.
What are the key properties of 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide?
2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide has a molecular weight of 425.47 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 176741437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).