tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C50H58N10O5 — CID 161056143

IUPACtert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c(-c3ccccc3N)nc3ccccn23)CC1.COc1ccc(C(=O)Nc2ccccc2-c2nc3ccccn3c2CN2CCNCC2)c(OC)c1
InChIInChI=1S/C27H29N5O3.C23H29N5O2/c1-34-19-10-11-21(24(17-19)35-2)27(33)29-22-8-4-3-7-20(22)26-23(18-31-15-12-28-13-16-31)32-14-6-5-9-25(32)30-26;1-23(2,3)30-22(29)27-14-12-26(13-15-27)16-19-21(17-8-4-5-9-18(17)24)25-20-10-6-7-11-28(19)20/h3-11,14,17,28H,12-13,15-16,18H2,1-2H3,(H,29,33);4-11H,12-16,24H2,1-3H3
InChIKeyUCTVALMXHCAEQP-UHFFFAOYSA-N
MW879.08 g/mol
LogP7.31
Rot. Bonds10

About tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 161056143) has the molecular formula C50H58N10O5 and a molecular weight of 879.08 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
PubChem CID161056143
Molecular FormulaC50H58N10O5
Molecular Weight879.08 g/mol
Exact Mass878.46
IUPAC Nametert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c(-c3ccccc3N)nc3ccccn23)CC1.COc1ccc(C(=O)Nc2ccccc2-c2nc3ccccn3c2CN2CCNCC2)c(OC)c1
InChIInChI=1S/C27H29N5O3.C23H29N5O2/c1-34-19-10-11-21(24(17-19)35-2)27(33)29-22-8-4-3-7-20(22)26-23(18-31-15-12-28-13-16-31)32-14-6-5-9-25(32)30-26;1-23(2,3)30-22(29)27-14-12-26(13-15-27)16-19-21(17-8-4-5-9-18(17)24)25-20-10-6-7-11-28(19)20/h3-11,14,17,28H,12-13,15-16,18H2,1-2H3,(H,29,33);4-11H,12-16,24H2,1-3H3
InChIKeyUCTVALMXHCAEQP-UHFFFAOYSA-N
XLogP7.31
TPSA156.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethoxybenzamide
CID 44591559
[2-[7-Methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate
CID 45489063
N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452739
US20240025892, Example 68
CID 163793656
2,4-dimethoxy-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 3567954
(4-Fluorophenyl)-[4-[2-(4-methoxy-2-phenylmethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]methanone
CID 168281934
[4-[2-(4-Methoxy-2-phenylmethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-phenylmethanone
CID 168282714
1-(2,4-Dimethoxybenzoyl)-3-({2-methyl-3H-imidazo[4,5-B]pyridin-3-YL}methyl)piperidine
CID 91904123
3-(1-{[1-(2,4-Dimethoxybenzoyl)piperidin-4-YL]methyl}-5-methyl-1H-imidazol-2-YL)pyridine
CID 124047054
4-{1-[1-(2,4-Dimethoxybenzoyl)pyrrolidin-3-YL]-5-methyl-1H-imidazol-2-YL}pyridine
CID 124076135
N-[2-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2,4-dimethoxybenzamide
CID 3693693
N-[(2,4-Dimethoxyphenyl)methyl]-4-methyl-3-{2-methyl-3H-imidazo[4,5-B]pyridin-3-YL}benzamide
CID 46277348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 161056143) is tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is CC(C)(C)OC(=O)N1CCN(Cc2c(-c3ccccc3N)nc3ccccn23)CC1.COc1ccc(C(=O)Nc2ccccc2-c2nc3ccccn3c2CN2CCNCC2)c(OC)c1.
What is the InChIKey of tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is UCTVALMXHCAEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.C23H29N5O2/c1-34-19-10-11-21(24(17-19)35-2)27(33)29-22-8-4-3-7-20(22)26-23(18-31-15-12-28-13-16-31)32-14-6-5-9-25(32)30-26;1-23(2,3)30-22(29)27-14-12-26(13-15-27)16-19-21(17-8-4-5-9-18(17)24)25-20-10-6-7-11-28(19)20/h3-11,14,17,28H,12-13,15-16,18H2,1-2H3,(H,29,33);4-11H,12-16,24H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 879.08 g/mol, XLogP of 7.31, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate;2,4-dimethoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 161056143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).