2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide

C22H33N5O2S — CID 9116227

IUPAC2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCc1sc2nc(CN3CCN(CC(=O)NC4CCC(C)CC4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H33N5O2S/c1-14-4-6-17(7-5-14)23-19(28)13-27-10-8-26(9-11-27)12-18-24-21(29)20-15(2)16(3)30-22(20)25-18/h14,17H,4-13H2,1-3H3,(H,23,28)(H,24,25,29)
InChIKeyXIXBYUVTPCDREN-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.41
Rot. Bonds5

About 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide

2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 9116227) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
PubChem CID9116227
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCc1sc2nc(CN3CCN(CC(=O)NC4CCC(C)CC4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H33N5O2S/c1-14-4-6-17(7-5-14)23-19(28)13-27-10-8-26(9-11-27)12-18-24-21(29)20-15(2)16(3)30-22(20)25-18/h14,17H,4-13H2,1-3H3,(H,23,28)(H,24,25,29)
InChIKeyXIXBYUVTPCDREN-UHFFFAOYSA-N
XLogP2.41
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide with MolForge

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Related Compounds

2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154879749
N-cyclopropyl-2-[4-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]acetamide
CID 46959387
5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 65447500
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(3-methylcyclohexyl)propanamide
CID 47077290
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide
CID 30144505
(2S)-N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 7247195
2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43156208
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
5,6-dimethyl-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2368549
methyl 2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602632
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7250207

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide (CID 9116227) is 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide is Cc1sc2nc(CN3CCN(CC(=O)NC4CCC(C)CC4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide?
The InChIKey is XIXBYUVTPCDREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-14-4-6-17(7-5-14)23-19(28)13-27-10-8-26(9-11-27)12-18-24-21(29)20-15(2)16(3)30-22(20)25-18/h14,17H,4-13H2,1-3H3,(H,23,28)(H,24,25,29).
What are the key properties of 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide?
2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 431.61 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 9116227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).