2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone

C95H100N16O10S2 — CID 161354936

IUPAC2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone
SMILESNc1ccc(-c2ccccc2)cc1CC(=O)c1ncc(CCCOCc2cccnc2)cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(CC2CCN(C(=O)N3CCNCC3)CC2)cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(OC[C@H](O)CO)cn1.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCNCC2)cn1
InChIInChI=1S/C28H33N5O2S.C27H26N4O2.C20H21N5O2.C20H20N2O4S/c29-24-5-4-22(27-2-1-15-36-27)17-23(24)18-26(34)25-6-3-21(19-31-25)16-20-7-11-32(12-8-20)28(35)33-13-9-30-10-14-33;28-25-11-10-23(22-8-2-1-3-9-22)14-24(25)15-26(32)27-30-17-20(18-31-27)7-5-13-33-19-21-6-4-12-29-16-21;21-18-2-1-14(15-3-8-27-13-15)9-16(18)10-19(26)20-23-11-17(12-24-20)25-6-4-22-5-7-25;21-17-5-3-13(20-2-1-7-27-20)8-14(17)9-19(25)18-6-4-16(10-22-18)26-12-15(24)11-23/h1-6,15,17,19-20,30H,7-14,16,18,29H2;1-4,6,8-12,14,16-18H,5,7,13,15,19,28H2;1-3,8-9,11-13,22H,4-7,10,21H2;1-8,10,15,23-24H,9,11-12,21H2/t;;;15-/m...1/s1
InChIKeyVOKKRUGTYYSXHR-HKLCZZMFSA-N
MW1690.08 g/mol
LogP13.50
Rot. Bonds29

About 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone

2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone (PubChem CID 161354936) has the molecular formula C95H100N16O10S2 and a molecular weight of 1690.08 g/mol. Its IUPAC name is 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone
PubChem CID161354936
Molecular FormulaC95H100N16O10S2
Molecular Weight1690.08 g/mol
Exact Mass1688.72
IUPAC Name2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone
SMILESNc1ccc(-c2ccccc2)cc1CC(=O)c1ncc(CCCOCc2cccnc2)cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(CC2CCN(C(=O)N3CCNCC3)CC2)cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(OC[C@H](O)CO)cn1.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCNCC2)cn1
InChIInChI=1S/C28H33N5O2S.C27H26N4O2.C20H21N5O2.C20H20N2O4S/c29-24-5-4-22(27-2-1-15-36-27)17-23(24)18-26(34)25-6-3-21(19-31-25)16-20-7-11-32(12-8-20)28(35)33-13-9-30-10-14-33;28-25-11-10-23(22-8-2-1-3-9-22)14-24(25)15-26(32)27-30-17-20(18-31-27)7-5-13-33-19-21-6-4-12-29-16-21;21-18-2-1-14(15-3-8-27-13-15)9-16(18)10-19(26)20-23-11-17(12-24-20)25-6-4-22-5-7-25;21-17-5-3-13(20-2-1-7-27-20)8-14(17)9-19(25)18-6-4-16(10-22-18)26-12-15(24)11-23/h1-6,15,17,19-20,30H,7-14,16,18,29H2;1-4,6,8-12,14,16-18H,5,7,13,15,19,28H2;1-3,8-9,11-13,22H,4-7,10,21H2;1-8,10,15,23-24H,9,11-12,21H2/t;;;15-/m...1/s1
InChIKeyVOKKRUGTYYSXHR-HKLCZZMFSA-N
XLogP13.50
TPSA385.50 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001690.08
LogP ≤ 513.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone with MolForge

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Related Compounds

(5Z)-5-[[2-[[4-[[6-(furan-2-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(3-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 162027596
5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 157470557
N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;methane;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 157607922
2-[2-Amino-5-(furan-2-yl)phenyl]-1-(2-piperazin-1-yl-1,3-oxazol-5-yl)ethanone;2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-yl-1,3-oxazol-5-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-yl-1,3-oxazol-5-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone
CID 158104496
5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 158373318
1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-benzylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-methylpentan-3-yl]-3-(4-tert-butylphenyl)urea;1-(1,3-benzodioxol-5-yl)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]hexan-2-one;1-(4-tert-butylphenyl)-6-[[(2R,3S,4R,5R)-5-[7-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]hexan-2-one;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[3-(1,3-oxazol-5-yl)phenyl]hexan-2-one;8-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-thiophen-2-yloctan-4-one
CID 158834085
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(2-phenyl-1,3-oxazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-pyridin-2-ylthiophen-2-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-thiophen-3-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-(furan-3-yl)-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 159720444
(2'R,4'S,4'aS)-8'-(2,4-dimethoxypyrimidin-5-yl)-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(2-phenyl-1,3-oxazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-pyrimidin-5-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-thiophen-3-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-(furan-3-yl)-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 159837927
5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide;N-(3-methoxyphenyl)-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-(3-methoxyphenyl)-5-[2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 159954853
5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[3-(3-methoxyphenyl)propyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 160052630
(5Z)-5-[[2-[[4-[[2-(furan-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methane;(5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 160718364
N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 161232922

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone?
The IUPAC name of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone (CID 161354936) is 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone?
The canonical SMILES for 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone is Nc1ccc(-c2ccccc2)cc1CC(=O)c1ncc(CCCOCc2cccnc2)cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(CC2CCN(C(=O)N3CCNCC3)CC2)cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc(OC[C@H](O)CO)cn1.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCNCC2)cn1.
What is the InChIKey of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone?
The InChIKey is VOKKRUGTYYSXHR-HKLCZZMFSA-N. The full InChI is InChI=1S/C28H33N5O2S.C27H26N4O2.C20H21N5O2.C20H20N2O4S/c29-24-5-4-22(27-2-1-15-36-27)17-23(24)18-26(34)25-6-3-21(19-31-25)16-20-7-11-32(12-8-20)28(35)33-13-9-30-10-14-33;28-25-11-10-23(22-8-2-1-3-9-22)14-24(25)15-26(32)27-30-17-20(18-31-27)7-5-13-33-19-21-6-4-12-29-16-21;21-18-2-1-14(15-3-8-27-13-15)9-16(18)10-19(26)20-23-11-17(12-24-20)25-6-4-22-5-7-25;21-17-5-3-13(20-2-1-7-27-20)8-14(17)9-19(25)18-6-4-16(10-22-18)26-12-15(24)11-23/h1-6,15,17,19-20,30H,7-14,16,18,29H2;1-4,6,8-12,14,16-18H,5,7,13,15,19,28H2;1-3,8-9,11-13,22H,4-7,10,21H2;1-8,10,15,23-24H,9,11-12,21H2/t;;;15-/m...1/s1.
What are the key properties of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone?
2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone has a molecular weight of 1690.08 g/mol, XLogP of 13.50, 29 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;2-(2-amino-5-phenylphenyl)-1-[5-[3-(pyridin-3-ylmethoxy)propyl]pyrimidin-2-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[5-[[1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 161354936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).