1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol

C27H32N6O3S — CID 10436709

IUPAC1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2CCN(CC(O)CSc3ncnc4nc[nH]c34)CC2)cc1
InChIInChI=1S/C27H32N6O3S/c1-35-22-7-3-19(4-8-22)25(20-5-9-23(36-2)10-6-20)33-13-11-32(12-14-33)15-21(34)16-37-27-24-26(29-17-28-24)30-18-31-27/h3-10,17-18,21,25,34H,11-16H2,1-2H3,(H,28,29,30,31)
InChIKeyCRCYMWHSZPNBNH-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.23
Rot. Bonds10

About 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol

1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol (PubChem CID 10436709) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
PubChem CID10436709
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2CCN(CC(O)CSc3ncnc4nc[nH]c34)CC2)cc1
InChIInChI=1S/C27H32N6O3S/c1-35-22-7-3-19(4-8-22)25(20-5-9-23(36-2)10-6-20)33-13-11-32(12-14-33)15-21(34)16-37-27-24-26(29-17-28-24)30-18-31-27/h3-10,17-18,21,25,34H,11-16H2,1-2H3,(H,28,29,30,31)
InChIKeyCRCYMWHSZPNBNH-UHFFFAOYSA-N
XLogP3.23
TPSA99.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol (CID 10436709) is 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol is COc1ccc(C(c2ccc(OC)cc2)N2CCN(CC(O)CSc3ncnc4nc[nH]c34)CC2)cc1.
What is the InChIKey of 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The InChIKey is CRCYMWHSZPNBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-35-22-7-3-19(4-8-22)25(20-5-9-23(36-2)10-6-20)33-13-11-32(12-14-33)15-21(34)16-37-27-24-26(29-17-28-24)30-18-31-27/h3-10,17-18,21,25,34H,11-16H2,1-2H3,(H,28,29,30,31).
What are the key properties of 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol has a molecular weight of 520.66 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 10436709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).