1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol

C26H28F2N6OS — CID 10075067

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol
SMILESCn1cnc2c(SCC(O)CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ncnc21
InChIInChI=1S/C26H28F2N6OS/c1-32-17-31-23-25(32)29-16-30-26(23)36-15-22(35)14-33-10-12-34(13-11-33)24(18-2-6-20(27)7-3-18)19-4-8-21(28)9-5-19/h2-9,16-17,22,24,35H,10-15H2,1H3
InChIKeySDZJCFAZEVSVNM-UHFFFAOYSA-N
MW510.61 g/mol
LogP3.50
Rot. Bonds8

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol (PubChem CID 10075067) has the molecular formula C26H28F2N6OS and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol
PubChem CID10075067
Molecular FormulaC26H28F2N6OS
Molecular Weight510.61 g/mol
Exact Mass510.20
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol
SMILESCn1cnc2c(SCC(O)CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ncnc21
InChIInChI=1S/C26H28F2N6OS/c1-32-17-31-23-25(32)29-16-30-26(23)36-15-22(35)14-33-10-12-34(13-11-33)24(18-2-6-20(27)7-3-18)19-4-8-21(28)9-5-19/h2-9,16-17,22,24,35H,10-15H2,1H3
InChIKeySDZJCFAZEVSVNM-UHFFFAOYSA-N
XLogP3.50
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol (CID 10075067) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol is Cn1cnc2c(SCC(O)CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ncnc21.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol?
The InChIKey is SDZJCFAZEVSVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6OS/c1-32-17-31-23-25(32)29-16-30-26(23)36-15-22(35)14-33-10-12-34(13-11-33)24(18-2-6-20(27)7-3-18)19-4-8-21(28)9-5-19/h2-9,16-17,22,24,35H,10-15H2,1H3.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol has a molecular weight of 510.61 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 10075067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).