1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone

C24H36N4OS — CID 118023387

IUPAC1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nc(C)nc3sc(C4CCC(C)(C)CC4)cc23)C(C)(C)C1
InChIInChI=1S/C24H36N4OS/c1-16-25-20(14-28-12-11-27(17(2)29)15-24(28,5)6)19-13-21(30-22(19)26-16)18-7-9-23(3,4)10-8-18/h13,18H,7-12,14-15H2,1-6H3
InChIKeyDACHIQQJTBTHPI-UHFFFAOYSA-N
MW428.65 g/mol
LogP5.13
Rot. Bonds3

About 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone

1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone (PubChem CID 118023387) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone
PubChem CID118023387
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nc(C)nc3sc(C4CCC(C)(C)CC4)cc23)C(C)(C)C1
InChIInChI=1S/C24H36N4OS/c1-16-25-20(14-28-12-11-27(17(2)29)15-24(28,5)6)19-13-21(30-22(19)26-16)18-7-9-23(3,4)10-8-18/h13,18H,7-12,14-15H2,1-6H3
InChIKeyDACHIQQJTBTHPI-UHFFFAOYSA-N
XLogP5.13
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone (CID 118023387) is 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2nc(C)nc3sc(C4CCC(C)(C)CC4)cc23)C(C)(C)C1.
What is the InChIKey of 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone?
The InChIKey is DACHIQQJTBTHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4OS/c1-16-25-20(14-28-12-11-27(17(2)29)15-24(28,5)6)19-13-21(30-22(19)26-16)18-7-9-23(3,4)10-8-18/h13,18H,7-12,14-15H2,1-6H3.
What are the key properties of 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone?
1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone has a molecular weight of 428.65 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(4,4-dimethylcyclohexyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]methyl]-3,3-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118023387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).