bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate

C32H38N12O3 — CID 3052979

IUPACbis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate
SMILESCOc1ccccc1N1CCN(c2ncc3[nH]cnc3n2)CC1.COc1ccccc1N1CCN(c2ncc3[nH]cnc3n2)CC1.O
InChIInChI=1S/2C16H18N6O.H2O/c2*1-23-14-5-3-2-4-13(14)21-6-8-22(9-7-21)16-17-10-12-15(20-16)19-11-18-12;/h2*2-5,10-11H,6-9H2,1H3,(H,17,18,19,20);1H2
InChIKeyKXXIMSSBFVAYJD-UHFFFAOYSA-N
MW638.74 g/mol
LogP2.55
Rot. Bonds6

About bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate

bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate (PubChem CID 3052979) has the molecular formula C32H38N12O3 and a molecular weight of 638.74 g/mol. Its IUPAC name is bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate.

Molecular Properties

Compound Namebis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate
PubChem CID3052979
Molecular FormulaC32H38N12O3
Molecular Weight638.74 g/mol
Exact Mass638.32
IUPAC Namebis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate
SMILESCOc1ccccc1N1CCN(c2ncc3[nH]cnc3n2)CC1.COc1ccccc1N1CCN(c2ncc3[nH]cnc3n2)CC1.O
InChIInChI=1S/2C16H18N6O.H2O/c2*1-23-14-5-3-2-4-13(14)21-6-8-22(9-7-21)16-17-10-12-15(20-16)19-11-18-12;/h2*2-5,10-11H,6-9H2,1H3,(H,17,18,19,20);1H2
InChIKeyKXXIMSSBFVAYJD-UHFFFAOYSA-N
XLogP2.55
TPSA171.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate?
The IUPAC name of bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate (CID 3052979) is bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate.
What is the SMILES notation for bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate?
The canonical SMILES for bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate is COc1ccccc1N1CCN(c2ncc3[nH]cnc3n2)CC1.COc1ccccc1N1CCN(c2ncc3[nH]cnc3n2)CC1.O.
What is the InChIKey of bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate?
The InChIKey is KXXIMSSBFVAYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18N6O.H2O/c2*1-23-14-5-3-2-4-13(14)21-6-8-22(9-7-21)16-17-10-12-15(20-16)19-11-18-12;/h2*2-5,10-11H,6-9H2,1H3,(H,17,18,19,20);1H2.
What are the key properties of bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate?
bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate has a molecular weight of 638.74 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine);hydrate is sourced from PubChem (CID 3052979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).