5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole

C66H80N16O2S — CID 145424965

IUPAC5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
SMILESCc1cccnc1C1CCCN1Cc1nc2c(N3CCN(C)CC3)c(-c3ccnc(C4CCCN4Cc4nc5cccc(N6CCN(C)C(c7cccn8c(N9CCN(C)CC9)c(CN9CCCC9c9nccs9)nc78)C6)c5o4)c3C)ccc2o1
InChIInChI=1S/C66H80N16O2S/c1-44-12-7-22-67-59(44)51-16-9-26-79(51)43-58-72-61-56(83-58)20-19-47(62(61)76-34-29-73(3)30-35-76)46-21-23-68-60(45(46)2)52-17-10-27-80(52)42-57-70-49-14-6-15-53(63(49)84-57)81-38-33-75(5)55(41-81)48-13-8-28-82-64(48)71-50(66(82)77-36-31-74(4)32-37-77)40-78-25-11-18-54(78)65-69-24-39-85-65/h6-8,12-15,19-24,28,39,51-52,54-55H,9-11,16-18,25-27,29-38,40-43H2,1-5H3
InChIKeyKFMZOAKKBLIKGI-UHFFFAOYSA-N
MW1161.54 g/mol
LogP10.16
Rot. Bonds14

About 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole

5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 145424965) has the molecular formula C66H80N16O2S and a molecular weight of 1161.54 g/mol. Its IUPAC name is 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID145424965
Molecular FormulaC66H80N16O2S
Molecular Weight1161.54 g/mol
Exact Mass1160.64
IUPAC Name5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
SMILESCc1cccnc1C1CCCN1Cc1nc2c(N3CCN(C)CC3)c(-c3ccnc(C4CCCN4Cc4nc5cccc(N6CCN(C)C(c7cccn8c(N9CCN(C)CC9)c(CN9CCCC9c9nccs9)nc78)C6)c5o4)c3C)ccc2o1
InChIInChI=1S/C66H80N16O2S/c1-44-12-7-22-67-59(44)51-16-9-26-79(51)43-58-72-61-56(83-58)20-19-47(62(61)76-34-29-73(3)30-35-76)46-21-23-68-60(45(46)2)52-17-10-27-80(52)42-57-70-49-14-6-15-53(63(49)84-57)81-38-33-75(5)55(41-81)48-13-8-28-82-64(48)71-50(66(82)77-36-31-74(4)32-37-77)40-78-25-11-18-54(78)65-69-24-39-85-65/h6-8,12-15,19-24,28,39,51-52,54-55H,9-11,16-18,25-27,29-38,40-43H2,1-5H3
InChIKeyKFMZOAKKBLIKGI-UHFFFAOYSA-N
XLogP10.16
TPSA137.19 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.54
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole with MolForge

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Related Compounds

6-[4-(1,1-Difluoroethoxy)phenyl]-1-methyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carbonitrile;[6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridin-1-yl]methanol;6-[4-(2,2-difluoropropoxy)phenyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-[6-(2,2-difluoropropoxy)-3-pyridinyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(6-methylsulfanyl-3-pyridinyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzoxazole
CID 158356847
6-[4-(1,1-Difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-phenoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160025166
6-[4-(1,1-difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methyl (E)-3-[6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridin-1-yl]prop-2-enoate;6-(4-phenoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160204499
6-[4-(1,1-Difluoroethoxy)phenyl]-1-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-(4-methoxyphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine;6-phenyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzothiazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-benzoxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-oxazole;2-[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]-1,3-thiazole
CID 160592384
4-([1]Benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole
CID 130369698
10-[4-[13-(4,6,8,10,12-Pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 138722066
2-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzoxazole
CID 139533377
6-[6-[11-[6-(8-Pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 142292568
12-(4-Acridin-9-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-11-(3-naphthalen-2-ylphenyl)indolo[2,3-a]carbazole;3-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene;2-[6-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)pyrimidin-4-yl]-1,3-benzoxazole;11-phenyl-12-(4-phenyl-6-quinolin-2-ylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 157053062
6-Tert-butyl-2-propan-2-yl-1-benzofuran;6-tert-butyl-2-propan-2-yl-1,3-benzothiazole;6-tert-butyl-2-propan-2-ylfuro[3,2-b]pyridine;6-tert-butyl-2-propan-2-ylindazole;2,5-di(propan-2-yl)-1-benzofuran;2,5-di(propan-2-yl)-1,3-benzothiazole;2,5-di(propan-2-yl)-1,3-benzoxazole;2,5-di(propan-2-yl)furo[2,3-b]pyridine;2,5-di(propan-2-yl)furo[3,2-b]pyridine;2,5-di(propan-2-yl)furo[2,3-c]pyridine;2,6-di(propan-2-yl)imidazo[1,2-a]pyridine;2,5-di(propan-2-yl)indazole;2,5-di(propan-2-yl)-[1,3]thiazolo[4,5-b]pyridine;2,6-di(propan-2-yl)-[1,3]thiazolo[5,4-b]pyridine
CID 157072823
10-(2,6-Diphenylpyrimidin-4-yl)-3-phenyl-1,2-dihydrotriazolo[4,5-a]carbazole;10-(2,6-diphenylpyrimidin-4-yl)-3-phenylimidazo[4,5-a]carbazole;10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-a]carbazole;10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylpyrazolo[4,5-a]carbazole;10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenyl-[1,3]oxazolo[5,4-a]carbazol-3-ium;10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-a]carbazole
CID 157090724
2,4-Diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157114095

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole (CID 145424965) is 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole is Cc1cccnc1C1CCCN1Cc1nc2c(N3CCN(C)CC3)c(-c3ccnc(C4CCCN4Cc4nc5cccc(N6CCN(C)C(c7cccn8c(N9CCN(C)CC9)c(CN9CCCC9c9nccs9)nc78)C6)c5o4)c3C)ccc2o1.
What is the InChIKey of 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is KFMZOAKKBLIKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H80N16O2S/c1-44-12-7-22-67-59(44)51-16-9-26-79(51)43-58-72-61-56(83-58)20-19-47(62(61)76-34-29-73(3)30-35-76)46-21-23-68-60(45(46)2)52-17-10-27-80(52)42-57-70-49-14-6-15-53(63(49)84-57)81-38-33-75(5)55(41-81)48-13-8-28-82-64(48)71-50(66(82)77-36-31-74(4)32-37-77)40-78-25-11-18-54(78)65-69-24-39-85-65/h6-8,12-15,19-24,28,39,51-52,54-55H,9-11,16-18,25-27,29-38,40-43H2,1-5H3.
What are the key properties of 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 1161.54 g/mol, XLogP of 10.16, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-2-[1-[[7-[4-methyl-3-[3-(4-methylpiperazin-1-yl)-2-[[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]piperazin-1-yl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-4-(4-methylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 145424965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).