6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine

C21H21N7O2 — CID 117080377

IUPAC6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(NCc3cccnc3)nc21
InChIInChI=1S/C21H21N7O2/c1-13(2)28-11-24-18-19(25-15-5-6-16-17(8-15)30-12-29-16)26-21(27-20(18)28)23-10-14-4-3-7-22-9-14/h3-9,11,13H,10,12H2,1-2H3,(H2,23,25,26,27)
InChIKeyPHUXDYVZFIDTNC-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.89
Rot. Bonds6

About 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine

6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine (PubChem CID 117080377) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
PubChem CID117080377
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(NCc3cccnc3)nc21
InChIInChI=1S/C21H21N7O2/c1-13(2)28-11-24-18-19(25-15-5-6-16-17(8-15)30-12-29-16)26-21(27-20(18)28)23-10-14-4-3-7-22-9-14/h3-9,11,13H,10,12H2,1-2H3,(H2,23,25,26,27)
InChIKeyPHUXDYVZFIDTNC-UHFFFAOYSA-N
XLogP3.89
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine with MolForge

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Related Compounds

6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117081222
6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine
CID 117087214
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117084811
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10297399
9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117088690
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080592
2-N-[(3R)-2-methylpentan-3-yl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 91472245
(3S,4S)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718284
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
CID 117080943
2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 59095048

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine (CID 117080377) is 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine is CC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(NCc3cccnc3)nc21.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
The InChIKey is PHUXDYVZFIDTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13(2)28-11-24-18-19(25-15-5-6-16-17(8-15)30-12-29-16)26-21(27-20(18)28)23-10-14-4-3-7-22-9-14/h3-9,11,13H,10,12H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine has a molecular weight of 403.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine is sourced from PubChem (CID 117080377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).