bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride

C34H42Cl4N12O5 — CID 3052983

IUPACbis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O.c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2[nH]cnc2n1.c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2[nH]cnc2n1
InChIInChI=1S/2C17H18N6O2.4ClH.H2O/c2*1-2-13-14(25-11-24-13)7-12(1)8-22-3-5-23(6-4-22)17-15-16(19-9-18-15)20-10-21-17;;;;;/h2*1-2,7,9-10H,3-6,8,11H2,(H,18,19,20,21);4*1H;1H2
InChIKeyYVVDJPPRPQTUIZ-UHFFFAOYSA-N
MW840.60 g/mol
LogP3.67
Rot. Bonds6

About bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride

bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride (PubChem CID 3052983) has the molecular formula C34H42Cl4N12O5 and a molecular weight of 840.60 g/mol. Its IUPAC name is bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride
PubChem CID3052983
Molecular FormulaC34H42Cl4N12O5
Molecular Weight840.60 g/mol
Exact Mass838.22
IUPAC Namebis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O.c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2[nH]cnc2n1.c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2[nH]cnc2n1
InChIInChI=1S/2C17H18N6O2.4ClH.H2O/c2*1-2-13-14(25-11-24-13)7-12(1)8-22-3-5-23(6-4-22)17-15-16(19-9-18-15)20-10-21-17;;;;;/h2*1-2,7,9-10H,3-6,8,11H2,(H,18,19,20,21);4*1H;1H2
InChIKeyYVVDJPPRPQTUIZ-UHFFFAOYSA-N
XLogP3.67
TPSA190.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine
CID 2155099
[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10597689
N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 70685596
N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
CID 1503531
4-(2-(benzo[d][1,3]dioxol-5-yl)-9H-purin-6-yl)morpholine
CID 46225307
4-[4-[5-(1,3-benzodioxol-5-yl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118414180
N-(1,3-benzodioxol-5-ylmethyl)-9H-purin-6-amine
CID 909067
7-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 649317
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7H-purin-6-amine
CID 16425213
2-[{6-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-9-isopropyl-9H-purin-2-yl}-(2-hydroxy-ethyl)-amino]-ethanol
CID 44324263
4-[4-[5-(1,3-benzodioxol-5-yl)-4-methyl-1H-imidazol-2-yl]-4-ethyl-1-piperidyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 118413849
4-[4-[5-(1,3-benzodioxol-5-yl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-(6-methoxy-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413956

Frequently Asked Questions

What is the IUPAC name of bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride?
The IUPAC name of bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride (CID 3052983) is bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride is Cl.Cl.Cl.Cl.O.c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2[nH]cnc2n1.c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2[nH]cnc2n1.
What is the InChIKey of bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride?
The InChIKey is YVVDJPPRPQTUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N6O2.4ClH.H2O/c2*1-2-13-14(25-11-24-13)7-12(1)8-22-3-5-23(6-4-22)17-15-16(19-9-18-15)20-10-21-17;;;;;/h2*1-2,7,9-10H,3-6,8,11H2,(H,18,19,20,21);4*1H;1H2.
What are the key properties of bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride?
bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride has a molecular weight of 840.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine);hydrate;tetrahydrochloride is sourced from PubChem (CID 3052983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).