3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one

C22H23N5OS — CID 176678280

IUPAC3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one
SMILESC[C@H]1c2ccccc2C[C@@H]1CCC(=O)C1=CN(c2ncnc3nc[nH]c23)CCS1
InChIInChI=1S/C22H23N5OS/c1-14-15(10-16-4-2-3-5-17(14)16)6-7-18(28)19-11-27(8-9-29-19)22-20-21(24-12-23-20)25-13-26-22/h2-5,11-15H,6-10H2,1H3,(H,23,24,25,26)/t14-,15+/m1/s1
InChIKeyGUOUHDFISUKLSJ-CABCVRRESA-N
MW405.53 g/mol
LogP4.07
Rot. Bonds5

About 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one

3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one (PubChem CID 176678280) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one.

Molecular Properties

Compound Name3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one
PubChem CID176678280
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one
SMILESC[C@H]1c2ccccc2C[C@@H]1CCC(=O)C1=CN(c2ncnc3nc[nH]c23)CCS1
InChIInChI=1S/C22H23N5OS/c1-14-15(10-16-4-2-3-5-17(14)16)6-7-18(28)19-11-27(8-9-29-19)22-20-21(24-12-23-20)25-13-26-22/h2-5,11-15H,6-10H2,1H3,(H,23,24,25,26)/t14-,15+/m1/s1
InChIKeyGUOUHDFISUKLSJ-CABCVRRESA-N
XLogP4.07
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one with MolForge

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Related Compounds

[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678418
6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
CID 170739483
[5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678400
piperidin-1-yl-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanimine
CID 176678205
2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 70753701
2-phenyl-4-(7H-purin-6-yl)thiomorpholine
CID 75431449
2,3-dihydroindol-1-yl-[1-(7H-purin-6-yl)piperidin-4-yl]methanone
CID 172892648
5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylic acid
CID 168692424
2-[4-(7H-purin-6-yl)piperazin-1-yl]pyridine-3-carboxamide
CID 134697631
3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557639
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
6-(2-phenylpyrrolidin-1-yl)-7H-purine
CID 172882054

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one?
The IUPAC name of 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one (CID 176678280) is 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one.
What is the SMILES notation for 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one?
The canonical SMILES for 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one is C[C@H]1c2ccccc2C[C@@H]1CCC(=O)C1=CN(c2ncnc3nc[nH]c23)CCS1.
What is the InChIKey of 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one?
The InChIKey is GUOUHDFISUKLSJ-CABCVRRESA-N. The full InChI is InChI=1S/C22H23N5OS/c1-14-15(10-16-4-2-3-5-17(14)16)6-7-18(28)19-11-27(8-9-29-19)22-20-21(24-12-23-20)25-13-26-22/h2-5,11-15H,6-10H2,1H3,(H,23,24,25,26)/t14-,15+/m1/s1.
What are the key properties of 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one?
3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one has a molecular weight of 405.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one is sourced from PubChem (CID 176678280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).