7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
C140H127ClN30O12S6 — CID 157400095
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(c1ccccc1)N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.Cc1ccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)cc1.Cc1ccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)cc1.Cc1ccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1Cl.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CC2CC1CN2c1ccccc1.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H22ClN5O2S.C24H23N5O2S.C23H19N5O2S.3C23H21N5O2S/c1-15-5-6-16(12-18(15)25)13-29-8-10-30(11-9-29)24(32)17-14-33-21-20(17)27-22(28-23(21)31)19-4-2-3-7-26-19;1-16(17-7-3-2-4-8-17)28-11-13-29(14-12-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-9-5-6-10-25-19;29-22-20-19(25-21(26-22)18-8-4-5-9-24-18)17(13-31-20)23(30)28-12-15-10-16(28)11-27(15)14-6-2-1-3-7-14;2*1-14-5-7-15(8-6-14)18-12-28(11-10-25-18)23(30)16-13-31-20-19(16)26-21(27-22(20)29)17-4-2-3-9-24-17;29-22-20-19(25-21(26-22)18-8-4-5-9-24-18)17(15-31-20)23(30)28-12-10-27(11-13-28)14-16-6-2-1-3-7-16/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,31);2-10,15-16H,11-14H2,1H3,(H,26,27,30);1-9,13,15-16H,10-12H2,(H,25,26,29);2*2-9,13,18,25H,10-12H2,1H3,(H,26,27,29);1-9,15H,10-14H2,(H,25,26,29)
InChIKeyBNAYQZVPUZIYPO-UHFFFAOYSA-N
MW2649.61 g/mol
LogP19.97
Rot. Bonds21
About 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 157400095) has the molecular formula C140H127ClN30O12S6 and a molecular weight of 2649.61 g/mol. Its IUPAC name is 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one |
|---|---|
| PubChem CID | 157400095 |
| Molecular Formula | C140H127ClN30O12S6 |
| Molecular Weight | 2649.61 g/mol |
| Exact Mass | 2646.83 |
| IUPAC Name | 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one |
| SMILES | CC(c1ccccc1)N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.Cc1ccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)cc1.Cc1ccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)cc1.Cc1ccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1Cl.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CC2CC1CN2c1ccccc1.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C24H22ClN5O2S.C24H23N5O2S.C23H19N5O2S.3C23H21N5O2S/c1-15-5-6-16(12-18(15)25)13-29-8-10-30(11-9-29)24(32)17-14-33-21-20(17)27-22(28-23(21)31)19-4-2-3-7-26-19;1-16(17-7-3-2-4-8-17)28-11-13-29(14-12-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-9-5-6-10-25-19;29-22-20-19(25-21(26-22)18-8-4-5-9-24-18)17(13-31-20)23(30)28-12-15-10-16(28)11-27(15)14-6-2-1-3-7-14;2*1-14-5-7-15(8-6-14)18-12-28(11-10-25-18)23(30)16-13-31-20-19(16)26-21(27-22(20)29)17-4-2-3-9-24-17;29-22-20-19(25-21(26-22)18-8-4-5-9-24-18)17(15-31-20)23(30)28-12-10-27(11-13-28)14-16-6-2-1-3-7-16/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,31);2-10,15-16H,11-14H2,1H3,(H,26,27,30);1-9,13,15-16H,10-12H2,(H,25,26,29);2*2-9,13,18,25H,10-12H2,1H3,(H,26,27,29);1-9,15H,10-14H2,(H,25,26,29) |
| InChIKey | BNAYQZVPUZIYPO-UHFFFAOYSA-N |
| XLogP | 19.97 |
| TPSA | 510.72 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 189 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2649.61 |
| LogP ≤ 5 | 19.97 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 36 |
Frequently Asked Questions
What is the IUPAC name of 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 157400095) is 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is CC(c1ccccc1)N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.Cc1ccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)cc1.Cc1ccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)cc1.Cc1ccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1Cl.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CC2CC1CN2c1ccccc1.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BNAYQZVPUZIYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S.C24H23N5O2S.C23H19N5O2S.3C23H21N5O2S/c1-15-5-6-16(12-18(15)25)13-29-8-10-30(11-9-29)24(32)17-14-33-21-20(17)27-22(28-23(21)31)19-4-2-3-7-26-19;1-16(17-7-3-2-4-8-17)28-11-13-29(14-12-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-9-5-6-10-25-19;29-22-20-19(25-21(26-22)18-8-4-5-9-24-18)17(13-31-20)23(30)28-12-15-10-16(28)11-27(15)14-6-2-1-3-7-14;2*1-14-5-7-15(8-6-14)18-12-28(11-10-25-18)23(30)16-13-31-20-19(16)26-21(27-22(20)29)17-4-2-3-9-24-17;29-22-20-19(25-21(26-22)18-8-4-5-9-24-18)17(15-31-20)23(30)28-12-10-27(11-13-28)14-16-6-2-1-3-7-16/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,31);2-10,15-16H,11-14H2,1H3,(H,26,27,30);1-9,13,15-16H,10-12H2,(H,25,26,29);2*2-9,13,18,25H,10-12H2,1H3,(H,26,27,29);1-9,15H,10-14H2,(H,25,26,29).
What are the key properties of 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 2649.61 g/mol, XLogP of 19.97, 21 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);7-(5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 157400095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157400095 — identifiers, structure, computed properties (public domain)
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