4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine

C109H124Cl5N27O8 — CID 159051377

IUPAC4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine
SMILESCN1CCC(CCc2ccc(-c3ccc(Cl)c(NCc4coc(N)n4)c3)cn2)CC1.CNC1CCC(n2cc(-c3ccc(Cl)c(CC(=O)c4coc(N)n4)c3)cn2)CC1.Nc1nc(C(=O)Cc2cc(-c3ccc(CN4CCNCC4)nc3)ccc2Cl)co1.Nc1nc(C(=O)Nc2cc(-c3ccc(CNC4CCC(N)CC4)nc3)ccc2Cl)co1.Nc1nc(CNc2cc(-c3ccc(CN4CC5CNCC5C4)nc3)ccc2Cl)co1
InChIInChI=1S/C23H28ClN5O.C22H25ClN6O2.C22H25ClN6O.C21H24ClN5O2.C21H22ClN5O2/c1-29-10-8-16(9-11-29)2-5-19-6-3-18(13-26-19)17-4-7-21(24)22(12-17)27-14-20-15-30-23(25)28-20;23-18-8-2-13(9-19(18)28-21(30)20-12-31-22(25)29-20)14-1-5-17(26-10-14)11-27-16-6-3-15(24)4-7-16;23-20-4-2-14(5-21(20)27-9-19-13-30-22(24)28-19)15-1-3-18(26-8-15)12-29-10-16-6-25-7-17(16)11-29;1-24-16-3-5-17(6-4-16)27-11-15(10-25-27)13-2-7-18(22)14(8-13)9-20(28)19-12-29-21(23)26-19;22-18-4-2-14(9-16(18)10-20(28)19-13-29-21(23)26-19)15-1-3-17(25-11-15)12-27-7-5-24-6-8-27/h3-4,6-7,12-13,15-16,27H,2,5,8-11,14H2,1H3,(H2,25,28);1-2,5,8-10,12,15-16,27H,3-4,6-7,11,24H2,(H2,25,29)(H,28,30);1-5,8,13,16-17,25,27H,6-7,9-12H2,(H2,24,28);2,7-8,10-12,16-17,24H,3-6,9H2,1H3,(H2,23,26);1-4,9,11,13,24H,5-8,10,12H2,(H2,23,26)
InChIKeyJXHRGJOBMSVKNK-UHFFFAOYSA-N
MW2117.64 g/mol
LogP18.38
Rot. Bonds31

About 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine

4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine (PubChem CID 159051377) has the molecular formula C109H124Cl5N27O8 and a molecular weight of 2117.64 g/mol. Its IUPAC name is 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine
PubChem CID159051377
Molecular FormulaC109H124Cl5N27O8
Molecular Weight2117.64 g/mol
Exact Mass2113.86
IUPAC Name4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine
SMILESCN1CCC(CCc2ccc(-c3ccc(Cl)c(NCc4coc(N)n4)c3)cn2)CC1.CNC1CCC(n2cc(-c3ccc(Cl)c(CC(=O)c4coc(N)n4)c3)cn2)CC1.Nc1nc(C(=O)Cc2cc(-c3ccc(CN4CCNCC4)nc3)ccc2Cl)co1.Nc1nc(C(=O)Nc2cc(-c3ccc(CNC4CCC(N)CC4)nc3)ccc2Cl)co1.Nc1nc(CNc2cc(-c3ccc(CN4CC5CNCC5C4)nc3)ccc2Cl)co1
InChIInChI=1S/C23H28ClN5O.C22H25ClN6O2.C22H25ClN6O.C21H24ClN5O2.C21H22ClN5O2/c1-29-10-8-16(9-11-29)2-5-19-6-3-18(13-26-19)17-4-7-21(24)22(12-17)27-14-20-15-30-23(25)28-20;23-18-8-2-13(9-19(18)28-21(30)20-12-31-22(25)29-20)14-1-5-17(26-10-14)11-27-16-6-3-15(24)4-7-16;23-20-4-2-14(5-21(20)27-9-19-13-30-22(24)28-19)15-1-3-18(26-8-15)12-29-10-16-6-25-7-17(16)11-29;1-24-16-3-5-17(6-4-16)27-11-15(10-25-27)13-2-7-18(22)14(8-13)9-20(28)19-12-29-21(23)26-19;22-18-4-2-14(9-16(18)10-20(28)19-13-29-21(23)26-19)15-1-3-17(25-11-15)12-27-7-5-24-6-8-27/h3-4,6-7,12-13,15-16,27H,2,5,8-11,14H2,1H3,(H2,25,28);1-2,5,8-10,12,15-16,27H,3-4,6-7,11,24H2,(H2,25,29)(H,28,30);1-5,8,13,16-17,25,27H,6-7,9-12H2,(H2,24,28);2,7-8,10-12,16-17,24H,3-6,9H2,1H3,(H2,23,26);1-4,9,11,13,24H,5-8,10,12H2,(H2,23,26)
InChIKeyJXHRGJOBMSVKNK-UHFFFAOYSA-N
XLogP18.38
TPSA500.79 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds31
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002117.64
LogP ≤ 518.38
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Analyze 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine?
The IUPAC name of 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine (CID 159051377) is 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine.
What is the SMILES notation for 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine?
The canonical SMILES for 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine is CN1CCC(CCc2ccc(-c3ccc(Cl)c(NCc4coc(N)n4)c3)cn2)CC1.CNC1CCC(n2cc(-c3ccc(Cl)c(CC(=O)c4coc(N)n4)c3)cn2)CC1.Nc1nc(C(=O)Cc2cc(-c3ccc(CN4CCNCC4)nc3)ccc2Cl)co1.Nc1nc(C(=O)Nc2cc(-c3ccc(CNC4CCC(N)CC4)nc3)ccc2Cl)co1.Nc1nc(CNc2cc(-c3ccc(CN4CC5CNCC5C4)nc3)ccc2Cl)co1.
What is the InChIKey of 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine?
The InChIKey is JXHRGJOBMSVKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O.C22H25ClN6O2.C22H25ClN6O.C21H24ClN5O2.C21H22ClN5O2/c1-29-10-8-16(9-11-29)2-5-19-6-3-18(13-26-19)17-4-7-21(24)22(12-17)27-14-20-15-30-23(25)28-20;23-18-8-2-13(9-19(18)28-21(30)20-12-31-22(25)29-20)14-1-5-17(26-10-14)11-27-16-6-3-15(24)4-7-16;23-20-4-2-14(5-21(20)27-9-19-13-30-22(24)28-19)15-1-3-18(26-8-15)12-29-10-16-6-25-7-17(16)11-29;1-24-16-3-5-17(6-4-16)27-11-15(10-25-27)13-2-7-18(22)14(8-13)9-20(28)19-12-29-21(23)26-19;22-18-4-2-14(9-16(18)10-20(28)19-13-29-21(23)26-19)15-1-3-17(25-11-15)12-27-7-5-24-6-8-27/h3-4,6-7,12-13,15-16,27H,2,5,8-11,14H2,1H3,(H2,25,28);1-2,5,8-10,12,15-16,27H,3-4,6-7,11,24H2,(H2,25,29)(H,28,30);1-5,8,13,16-17,25,27H,6-7,9-12H2,(H2,24,28);2,7-8,10-12,16-17,24H,3-6,9H2,1H3,(H2,23,26);1-4,9,11,13,24H,5-8,10,12H2,(H2,23,26).
What are the key properties of 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine?
4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine has a molecular weight of 2117.64 g/mol, XLogP of 18.38, 31 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-pyridinyl]-2-chloroanilino]methyl]-1,3-oxazol-2-amine;2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]phenyl]ethanone;1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]ethanone;4-[[2-chloro-5-[6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]anilino]methyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 159051377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).