8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C26H31N7O2S — CID 67115672

IUPAC8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccc(N(C)C)cc2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C26H31N7O2S/c1-16(2)28-10-5-11-33-25-23(24(27)29-14-30-25)31-26(33)36-22-13-21-20(34-15-35-21)12-19(22)17-6-8-18(9-7-17)32(3)4/h6-9,12-14,16,28H,5,10-11,15H2,1-4H3,(H2,27,29,30)
InChIKeyHQZYTXXPDZOQDF-UHFFFAOYSA-N
MW505.65 g/mol
LogP4.41
Rot. Bonds9

About 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 67115672) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID67115672
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccc(N(C)C)cc2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C26H31N7O2S/c1-16(2)28-10-5-11-33-25-23(24(27)29-14-30-25)31-26(33)36-22-13-21-20(34-15-35-21)12-19(22)17-6-8-18(9-7-17)32(3)4/h6-9,12-14,16,28H,5,10-11,15H2,1-4H3,(H2,27,29,30)
InChIKeyHQZYTXXPDZOQDF-UHFFFAOYSA-N
XLogP4.41
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

Zelavespib
CID 9549213
6-(benzo[d][1,3]dioxol-5-yl)-N-((2-methylthiazol-4-yl)methyl)quinazolin-4-amine
CID 44223952
2-(6-Iodobenzo[d][1,3]dioxol-5-ylthio)-1-(3-(isopropylamino)propyl)-1h-imidazo[4,5-c]pyridin-4-amine
CID 25073055
6-[6-Amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
CID 71451644
6-(1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]quinazolin-4-amine
CID 44223956
6-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine
CID 44223969
6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine
CID 44968236
6-(1,3-benzodioxol-5-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]quinazolin-4-amine
CID 49852559
2-(2-amino-6-methylsulfanylpurin-9-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 44246603
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]quinazolin-4-amine
CID 49852555
1-[2-(2,2-Dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
CID 24936379
1-(2-(Neopentylamino)ethyl)-2-(6-vinylbenzo[d][1,3]dioxol-5-ylthio)-1h-imidazo[4,5-c]pyridin-4-amine
CID 25069566

Frequently Asked Questions

What is the IUPAC name of 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 67115672) is 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2-c2ccc(N(C)C)cc2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is HQZYTXXPDZOQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-16(2)28-10-5-11-33-25-23(24(27)29-14-30-25)31-26(33)36-22-13-21-20(34-15-35-21)12-19(22)17-6-8-18(9-7-17)32(3)4/h6-9,12-14,16,28H,5,10-11,15H2,1-4H3,(H2,27,29,30).
What are the key properties of 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 505.65 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[4-(dimethylamino)phenyl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 67115672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).