2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine

C31H31N7O2 — CID 117089965

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine
SMILESc1ccc(CN2CCC(Nc3nc(NCc4ccc5c(c4)OCO5)nc4c3ncn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C31H31N7O2/c1-3-7-22(8-4-1)19-37-15-13-24(14-16-37)34-29-28-30(38(20-33-28)25-9-5-2-6-10-25)36-31(35-29)32-18-23-11-12-26-27(17-23)40-21-39-26/h1-12,17,20,24H,13-16,18-19,21H2,(H2,32,34,35,36)
InChIKeyJYCSUJJCFRHHBR-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.23
Rot. Bonds8

About 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine (PubChem CID 117089965) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine
PubChem CID117089965
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine
SMILESc1ccc(CN2CCC(Nc3nc(NCc4ccc5c(c4)OCO5)nc4c3ncn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C31H31N7O2/c1-3-7-22(8-4-1)19-37-15-13-24(14-16-37)34-29-28-30(38(20-33-28)25-9-5-2-6-10-25)36-31(35-29)32-18-23-11-12-26-27(17-23)40-21-39-26/h1-12,17,20,24H,13-16,18-19,21H2,(H2,32,34,35,36)
InChIKeyJYCSUJJCFRHHBR-UHFFFAOYSA-N
XLogP5.23
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine with MolForge

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Related Compounds

2-N-(1-benzylpiperidin-4-yl)-9-phenyl-6-N-propylpurine-2,6-diamine
CID 117079494
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine
CID 117094626
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
CID 117089202
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092432
2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine
CID 117079496
6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117083348
2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide
CID 117082360
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
CID 89055931
CID 89055931
6-N-cyclopropyl-9-phenyl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117078892
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-amine
CID 118997215

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine (CID 117089965) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine is c1ccc(CN2CCC(Nc3nc(NCc4ccc5c(c4)OCO5)nc4c3ncn4-c3ccccc3)CC2)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine?
The InChIKey is JYCSUJJCFRHHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-3-7-22(8-4-1)19-37-15-13-24(14-16-37)34-29-28-30(38(20-33-28)25-9-5-2-6-10-25)36-31(35-29)32-18-23-11-12-26-27(17-23)40-21-39-26/h1-12,17,20,24H,13-16,18-19,21H2,(H2,32,34,35,36).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine has a molecular weight of 533.64 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine is sourced from PubChem (CID 117089965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).