4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide

C19H26N8OS — CID 123860975

IUPAC4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
SMILESCNS(=O)c1ccc(N2CCC(N(C)C)CC2)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C19H26N8OS/c1-20-29(28)14-4-5-16(27-8-6-13(7-9-27)26(2)3)15(10-14)25-19-17-18(22-11-21-17)23-12-24-19/h4-5,10-13,20H,6-9H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyFXBMSUCTAZVJCK-UHFFFAOYSA-N
MW414.54 g/mol
LogP1.87
Rot. Bonds6

About 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide

4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide (PubChem CID 123860975) has the molecular formula C19H26N8OS and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
PubChem CID123860975
Molecular FormulaC19H26N8OS
Molecular Weight414.54 g/mol
Exact Mass414.20
IUPAC Name4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
SMILESCNS(=O)c1ccc(N2CCC(N(C)C)CC2)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C19H26N8OS/c1-20-29(28)14-4-5-16(27-8-6-13(7-9-27)26(2)3)15(10-14)25-19-17-18(22-11-21-17)23-12-24-19/h4-5,10-13,20H,6-9H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyFXBMSUCTAZVJCK-UHFFFAOYSA-N
XLogP1.87
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide with MolForge

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Related Compounds

4-cycloheptyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide
CID 123796680
N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
CID 67996595
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
CID 67996249
N-(2-fluoro-4-methylphenyl)-7H-purin-6-amine
CID 69242792
4-cyclohexyloxy-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
CID 54675598
N-(2-bromo-4-methylphenyl)-7H-purin-6-amine
CID 69241841
N-(2,2-dimethylcyclopropyl)-7H-purin-6-amine
CID 61223491
N-(1-methylpyrazol-3-yl)-7H-purin-6-amine
CID 79778598
N-(2,5-dimethoxyphenyl)-7H-purin-6-amine
CID 756650
2-methyl-6-(7H-purin-6-ylamino)-3H-imidazo[1,5-a]pyridine-1,5-dione
CID 146257759
3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
CID 54675295
iodomethane;N-methyl-7H-purin-6-amine
CID 142609463

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
The IUPAC name of 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide (CID 123860975) is 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide.
What is the SMILES notation for 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
The canonical SMILES for 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide is CNS(=O)c1ccc(N2CCC(N(C)C)CC2)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
The InChIKey is FXBMSUCTAZVJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8OS/c1-20-29(28)14-4-5-16(27-8-6-13(7-9-27)26(2)3)15(10-14)25-19-17-18(22-11-21-17)23-12-24-19/h4-5,10-13,20H,6-9H2,1-3H3,(H2,21,22,23,24,25).
What are the key properties of 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide?
4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide has a molecular weight of 414.54 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)piperidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfinamide is sourced from PubChem (CID 123860975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).