acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate

C76H113N17O8Si — CID 159677481

IUPACacetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate
SMILESC.CC(=O)O.COC1CCN(c2nccc(Nc3cc(NC(C)C)c(CC(=O)c4ccc(CN5CCN(CCO[Si](C)(C)C(C)(C)C)CC5)cc4)cn3)n2)CC1.COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOC(C)=O)CC5)cc3)n4C(C)C)n2)CC1
InChIInChI=1S/C39H60N8O3Si.C34H45N9O3.C2H4O2.CH4/c1-29(2)42-34-26-37(43-36-13-16-40-38(44-36)47-17-14-33(49-6)15-18-47)41-27-32(34)25-35(48)31-11-9-30(10-12-31)28-46-21-19-45(20-22-46)23-24-50-51(7,8)39(3,4)5;1-24(2)43-30-21-32(38-31-9-12-35-34(39-31)42-13-10-28(45-4)11-14-42)36-22-29(30)37-33(43)27-7-5-26(6-8-27)23-41-17-15-40(16-18-41)19-20-46-25(3)44;1-2(3)4;/h9-13,16,26-27,29,33H,14-15,17-25,28H2,1-8H3,(H2,40,41,42,43,44);5-9,12,21-22,24,28H,10-11,13-20,23H2,1-4H3,(H,35,36,38,39);1H3,(H,3,4);1H4
InChIKeyVTOHOCXNONWCIM-UHFFFAOYSA-N
MW1420.94 g/mol
LogP11.85
Rot. Bonds26

About acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate

acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate (PubChem CID 159677481) has the molecular formula C76H113N17O8Si and a molecular weight of 1420.94 g/mol. Its IUPAC name is acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Nameacetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate
PubChem CID159677481
Molecular FormulaC76H113N17O8Si
Molecular Weight1420.94 g/mol
Exact Mass1419.87
IUPAC Nameacetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate
SMILESC.CC(=O)O.COC1CCN(c2nccc(Nc3cc(NC(C)C)c(CC(=O)c4ccc(CN5CCN(CCO[Si](C)(C)C(C)(C)C)CC5)cc4)cn3)n2)CC1.COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOC(C)=O)CC5)cc3)n4C(C)C)n2)CC1
InChIInChI=1S/C39H60N8O3Si.C34H45N9O3.C2H4O2.CH4/c1-29(2)42-34-26-37(43-36-13-16-40-38(44-36)47-17-14-33(49-6)15-18-47)41-27-32(34)25-35(48)31-11-9-30(10-12-31)28-46-21-19-45(20-22-46)23-24-50-51(7,8)39(3,4)5;1-24(2)43-30-21-32(38-31-9-12-35-34(39-31)42-13-10-28(45-4)11-14-42)36-22-29(30)37-33(43)27-7-5-26(6-8-27)23-41-17-15-40(16-18-41)19-20-46-25(3)44;1-2(3)4;/h9-13,16,26-27,29,33H,14-15,17-25,28H2,1-8H3,(H2,40,41,42,43,44);5-9,12,21-22,24,28H,10-11,13-20,23H2,1-4H3,(H,35,36,38,39);1H3,(H,3,4);1H4
InChIKeyVTOHOCXNONWCIM-UHFFFAOYSA-N
XLogP11.85
TPSA259.05 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.94
LogP ≤ 511.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate
CID 158046130
2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate
CID 135157182
2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethanol
CID 135157039
1-benzyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methylimidazo[4,5-c]pyridin-6-amine
CID 90183495
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 135157105
2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine
CID 90177670
tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid
CID 161121227
2-methyl-N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 144632896
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine
CID 134251283
2-methyl-N-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 91971390
1-(3H-benzimidazol-5-ylmethyl)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methylimidazo[4,5-c]pyridin-6-amine
CID 90177676
1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3-carboxylic acid
CID 155142868

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate (CID 159677481) is acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate is C.CC(=O)O.COC1CCN(c2nccc(Nc3cc(NC(C)C)c(CC(=O)c4ccc(CN5CCN(CCO[Si](C)(C)C(C)(C)C)CC5)cc4)cn3)n2)CC1.COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOC(C)=O)CC5)cc3)n4C(C)C)n2)CC1.
What is the InChIKey of acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate?
The InChIKey is VTOHOCXNONWCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N8O3Si.C34H45N9O3.C2H4O2.CH4/c1-29(2)42-34-26-37(43-36-13-16-40-38(44-36)47-17-14-33(49-6)15-18-47)41-27-32(34)25-35(48)31-11-9-30(10-12-31)28-46-21-19-45(20-22-46)23-24-50-51(7,8)39(3,4)5;1-24(2)43-30-21-32(38-31-9-12-35-34(39-31)42-13-10-28(45-4)11-14-42)36-22-29(30)37-33(43)27-7-5-26(6-8-27)23-41-17-15-40(16-18-41)19-20-46-25(3)44;1-2(3)4;/h9-13,16,26-27,29,33H,14-15,17-25,28H2,1-8H3,(H2,40,41,42,43,44);5-9,12,21-22,24,28H,10-11,13-20,23H2,1-4H3,(H,35,36,38,39);1H3,(H,3,4);1H4.
What are the key properties of acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate?
acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate has a molecular weight of 1420.94 g/mol, XLogP of 11.85, 26 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]phenyl]-2-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]ethanone;methane;2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 159677481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).