2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

C21H25N7OS2 — CID 47023802

IUPAC2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESCC1CCc2c(sc3nc(SCC(=O)N4CCN(c5cnccn5)CC4)nc(N)c23)C1
InChIInChI=1S/C21H25N7OS2/c1-13-2-3-14-15(10-13)31-20-18(14)19(22)25-21(26-20)30-12-17(29)28-8-6-27(7-9-28)16-11-23-4-5-24-16/h4-5,11,13H,2-3,6-10,12H2,1H3,(H2,22,25,26)
InChIKeyLMLODORMKRLHSH-UHFFFAOYSA-N
MW455.61 g/mol
LogP2.63
Rot. Bonds4

About 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (PubChem CID 47023802) has the molecular formula C21H25N7OS2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
PubChem CID47023802
Molecular FormulaC21H25N7OS2
Molecular Weight455.61 g/mol
Exact Mass455.16
IUPAC Name2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESCC1CCc2c(sc3nc(SCC(=O)N4CCN(c5cnccn5)CC4)nc(N)c23)C1
InChIInChI=1S/C21H25N7OS2/c1-13-2-3-14-15(10-13)31-20-18(14)19(22)25-21(26-20)30-12-17(29)28-8-6-27(7-9-28)16-11-23-4-5-24-16/h4-5,11,13H,2-3,6-10,12H2,1H3,(H2,22,25,26)
InChIKeyLMLODORMKRLHSH-UHFFFAOYSA-N
XLogP2.63
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone
CID 38917336
7-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3692218
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027824
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 18080862
(2R)-1-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propan-2-ol
CID 709947
[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42022974
2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 25357336
7-methyl-2-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2909486
6-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3738335
3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide
CID 46668831
2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 34652545

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (CID 47023802) is 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is CC1CCc2c(sc3nc(SCC(=O)N4CCN(c5cnccn5)CC4)nc(N)c23)C1.
What is the InChIKey of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is LMLODORMKRLHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS2/c1-13-2-3-14-15(10-13)31-20-18(14)19(22)25-21(26-20)30-12-17(29)28-8-6-27(7-9-28)16-11-23-4-5-24-16/h4-5,11,13H,2-3,6-10,12H2,1H3,(H2,22,25,26).
What are the key properties of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 455.61 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 47023802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).