2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide

C23H34N6OS — CID 78831742

IUPAC2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide
SMILESCC1CCc2c(sc3nc(CCN4CCN(C(C)C(=O)NC5CC5)CC4)nc(N)c23)C1
InChIInChI=1S/C23H34N6OS/c1-14-3-6-17-18(13-14)31-23-20(17)21(24)26-19(27-23)7-8-28-9-11-29(12-10-28)15(2)22(30)25-16-4-5-16/h14-16H,3-13H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyNKDAPOKMCVJQLH-UHFFFAOYSA-N
MW442.63 g/mol
LogP2.23
Rot. Bonds6

About 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide

2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide (PubChem CID 78831742) has the molecular formula C23H34N6OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide
PubChem CID78831742
Molecular FormulaC23H34N6OS
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Name2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide
SMILESCC1CCc2c(sc3nc(CCN4CCN(C(C)C(=O)NC5CC5)CC4)nc(N)c23)C1
InChIInChI=1S/C23H34N6OS/c1-14-3-6-17-18(13-14)31-23-20(17)21(24)26-19(27-23)7-8-28-9-11-29(12-10-28)15(2)22(30)25-16-4-5-16/h14-16H,3-13H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyNKDAPOKMCVJQLH-UHFFFAOYSA-N
XLogP2.23
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide with MolForge

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Related Compounds

[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78828101
1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78829429
2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 30734373
2-[4-[2-[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 30636430
2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829258
4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide
CID 78829479
4-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 9282842
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
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
(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
1-[4-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 94420274
(2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
CID 93118226

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide (CID 78831742) is 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide is CC1CCc2c(sc3nc(CCN4CCN(C(C)C(=O)NC5CC5)CC4)nc(N)c23)C1.
What is the InChIKey of 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
The InChIKey is NKDAPOKMCVJQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OS/c1-14-3-6-17-18(13-14)31-23-20(17)21(24)26-19(27-23)7-8-28-9-11-29(12-10-28)15(2)22(30)25-16-4-5-16/h14-16H,3-13H2,1-2H3,(H,25,30)(H2,24,26,27).
What are the key properties of 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide?
2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide has a molecular weight of 442.63 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 78831742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).