6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid

C147H170Br2N16O37S5 — CID 159568202

IUPAC6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)c1sc2c(c1C)c(=O)n(C1(C(=O)O)CC1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC.COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1c(=O)n(C2(CC(=O)N3CCN(C)CC3)CC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.COc1ccccc1C(Cn1c(=O)n(C2(CC(=O)N3CCOCC3)CC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
InChIInChI=1S/C31H39BrN4O6S.C30H36BrN3O7S.C30H33N3O8S.C29H31N3O8S.C27H31N3O8S/c1-20-26-28(38)36(31(10-11-31)18-25(37)34-14-12-33(2)13-15-34)30(39)35(29(26)43-27(20)32)19-24(42-21-8-16-41-17-9-21)22-6-4-5-7-23(22)40-3;1-19-25-27(36)34(30(9-10-30)17-24(35)32-11-15-40-16-12-32)29(37)33(28(25)42-26(19)31)18-23(41-20-7-13-39-14-8-20)21-5-3-4-6-22(21)38-2;1-18-23-26(34)33(30(28(35)36)11-5-6-12-30)29(37)32(27(23)42-24(18)25-31-13-16-40-25)17-22(41-19-9-14-39-15-10-19)20-7-3-4-8-21(20)38-2;1-17-22-25(33)32(29(27(34)35)10-5-11-29)28(36)31(26(22)41-23(17)24-30-12-15-39-24)16-21(40-18-8-13-38-14-9-18)19-6-3-4-7-20(19)37-2;1-15-20-23(32)30(27(10-11-27)25(33)34)26(35)29(24(20)39-21(15)22(31)28-2)14-19(38-16-8-12-37-13-9-16)17-6-4-5-7-18(17)36-3/h4-7,21,24H,8-19H2,1-3H3;3-6,20,23H,7-18H2,1-2H3;3-4,7-8,13,16,19,22H,5-6,9-12,14-15,17H2,1-2H3,(H,35,36);3-4,6-7,12,15,18,21H,5,8-11,13-14,16H2,1-2H3,(H,34,35);4-7,16,19H,8-14H2,1-3H3,(H,28,31)(H,33,34)/t;;;;19-/m....0/s1
InChIKeyMHLWXEARXREGSD-NJYHGKBESA-N
MW3073.19 g/mol
LogP18.87
Rot. Bonds45

About 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid

6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 159568202) has the molecular formula C147H170Br2N16O37S5 and a molecular weight of 3073.19 g/mol. Its IUPAC name is 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
PubChem CID159568202
Molecular FormulaC147H170Br2N16O37S5
Molecular Weight3073.19 g/mol
Exact Mass3068.89
IUPAC Name6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)c1sc2c(c1C)c(=O)n(C1(C(=O)O)CC1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC.COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1c(=O)n(C2(CC(=O)N3CCN(C)CC3)CC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.COc1ccccc1C(Cn1c(=O)n(C2(CC(=O)N3CCOCC3)CC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
InChIInChI=1S/C31H39BrN4O6S.C30H36BrN3O7S.C30H33N3O8S.C29H31N3O8S.C27H31N3O8S/c1-20-26-28(38)36(31(10-11-31)18-25(37)34-14-12-33(2)13-15-34)30(39)35(29(26)43-27(20)32)19-24(42-21-8-16-41-17-9-21)22-6-4-5-7-23(22)40-3;1-19-25-27(36)34(30(9-10-30)17-24(35)32-11-15-40-16-12-32)29(37)33(28(25)42-26(19)31)18-23(41-20-7-13-39-14-8-20)21-5-3-4-6-22(21)38-2;1-18-23-26(34)33(30(28(35)36)11-5-6-12-30)29(37)32(27(23)42-24(18)25-31-13-16-40-25)17-22(41-19-9-14-39-15-10-19)20-7-3-4-8-21(20)38-2;1-17-22-25(33)32(29(27(34)35)10-5-11-29)28(36)31(26(22)41-23(17)24-30-12-15-39-24)16-21(40-18-8-13-38-14-9-18)19-6-3-4-7-20(19)37-2;1-15-20-23(32)30(27(10-11-27)25(33)34)26(35)29(24(20)39-21(15)22(31)28-2)14-19(38-16-8-12-37-13-9-16)17-6-4-5-7-18(17)36-3/h4-7,21,24H,8-19H2,1-3H3;3-6,20,23H,7-18H2,1-2H3;3-4,7-8,13,16,19,22H,5-6,9-12,14-15,17H2,1-2H3,(H,35,36);3-4,6-7,12,15,18,21H,5,8-11,13-14,16H2,1-2H3,(H,34,35);4-7,16,19H,8-14H2,1-3H3,(H,28,31)(H,33,34)/t;;;;19-/m....0/s1
InChIKeyMHLWXEARXREGSD-NJYHGKBESA-N
XLogP18.87
TPSA604.60 Ų
H-Bond Donors4
H-Bond Acceptors52
Rotatable Bonds45
Heavy Atoms207
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003073.19
LogP ≤ 518.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1052

Analyze 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid (CID 159568202) is 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid is CNC(=O)c1sc2c(c1C)c(=O)n(C1(C(=O)O)CC1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC.COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1C(Cn1c(=O)n(C2(CC(=O)N3CCN(C)CC3)CC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.COc1ccccc1C(Cn1c(=O)n(C2(CC(=O)N3CCOCC3)CC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.
What is the InChIKey of 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?
The InChIKey is MHLWXEARXREGSD-NJYHGKBESA-N. The full InChI is InChI=1S/C31H39BrN4O6S.C30H36BrN3O7S.C30H33N3O8S.C29H31N3O8S.C27H31N3O8S/c1-20-26-28(38)36(31(10-11-31)18-25(37)34-14-12-33(2)13-15-34)30(39)35(29(26)43-27(20)32)19-24(42-21-8-16-41-17-9-21)22-6-4-5-7-23(22)40-3;1-19-25-27(36)34(30(9-10-30)17-24(35)32-11-15-40-16-12-32)29(37)33(28(25)42-26(19)31)18-23(41-20-7-13-39-14-8-20)21-5-3-4-6-22(21)38-2;1-18-23-26(34)33(30(28(35)36)11-5-6-12-30)29(37)32(27(23)42-24(18)25-31-13-16-40-25)17-22(41-19-9-14-39-15-10-19)20-7-3-4-8-21(20)38-2;1-17-22-25(33)32(29(27(34)35)10-5-11-29)28(36)31(26(22)41-23(17)24-30-12-15-39-24)16-21(40-18-8-13-38-14-9-18)19-6-3-4-7-20(19)37-2;1-15-20-23(32)30(27(10-11-27)25(33)34)26(35)29(24(20)39-21(15)22(31)28-2)14-19(38-16-8-12-37-13-9-16)17-6-4-5-7-18(17)36-3/h4-7,21,24H,8-19H2,1-3H3;3-6,20,23H,7-18H2,1-2H3;3-4,7-8,13,16,19,22H,5-6,9-12,14-15,17H2,1-2H3,(H,35,36);3-4,6-7,12,15,18,21H,5,8-11,13-14,16H2,1-2H3,(H,34,35);4-7,16,19H,8-14H2,1-3H3,(H,28,31)(H,33,34)/t;;;;19-/m....0/s1.
What are the key properties of 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?
6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 3073.19 g/mol, XLogP of 18.87, 45 rotatable bonds, 4 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 159568202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).