[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate

C27H29F2N7O2 — CID 10075394

IUPAC[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate
SMILESCC(=O)OC(CNc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H29F2N7O2/c1-18(37)38-23(14-30-26-24-27(32-16-31-24)34-17-33-26)15-35-10-12-36(13-11-35)25(19-2-6-21(28)7-3-19)20-4-8-22(29)9-5-20/h2-9,16-17,23,25H,10-15H2,1H3,(H2,30,31,32,33,34)
InChIKeyDIPNVEJMXIZYLO-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.38
Rot. Bonds9

About [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate

[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate (PubChem CID 10075394) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate
PubChem CID10075394
Molecular FormulaC27H29F2N7O2
Molecular Weight521.57 g/mol
Exact Mass521.24
IUPAC Name[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate
SMILESCC(=O)OC(CNc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H29F2N7O2/c1-18(37)38-23(14-30-26-24-27(32-16-31-24)34-17-33-26)15-35-10-12-36(13-11-35)25(19-2-6-21(28)7-3-19)20-4-8-22(29)9-5-20/h2-9,16-17,23,25H,10-15H2,1H3,(H2,30,31,32,33,34)
InChIKeyDIPNVEJMXIZYLO-UHFFFAOYSA-N
XLogP3.38
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
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-(7H-purin-6-ylamino)propan-2-yl] acetate?
The IUPAC name of [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate (CID 10075394) is [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate.
What is the SMILES notation for [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate?
The canonical SMILES for [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate is CC(=O)OC(CNc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate?
The InChIKey is DIPNVEJMXIZYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-18(37)38-23(14-30-26-24-27(32-16-31-24)34-17-33-26)15-35-10-12-36(13-11-35)25(19-2-6-21(28)7-3-19)20-4-8-22(29)9-5-20/h2-9,16-17,23,25H,10-15H2,1H3,(H2,30,31,32,33,34).
What are the key properties of [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate?
[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate has a molecular weight of 521.57 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 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-(7H-purin-6-ylamino)propan-2-yl] acetate is sourced from PubChem (CID 10075394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).