6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine

C26H27ClF2N6 — CID 170433630

IUPAC6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine
SMILESCC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC)CN1c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C26H27ClF2N6/c1-3-20-14-35(25-22-24(31-15-30-22)32-26(27)33-25)21(4-2)13-34(20)23(16-5-9-18(28)10-6-16)17-7-11-19(29)12-8-17/h5-12,15,20-21,23H,3-4,13-14H2,1-2H3,(H,30,31,32,33)/t20-,21+/m1/s1
InChIKeyXYCWNEFRPDAQRB-RTWAWAEBSA-N
MW496.99 g/mol
LogP5.75
Rot. Bonds6

About 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine

6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine (PubChem CID 170433630) has the molecular formula C26H27ClF2N6 and a molecular weight of 496.99 g/mol. Its IUPAC name is 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine.

Molecular Properties

Compound Name6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine
PubChem CID170433630
Molecular FormulaC26H27ClF2N6
Molecular Weight496.99 g/mol
Exact Mass496.20
IUPAC Name6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine
SMILESCC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC)CN1c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C26H27ClF2N6/c1-3-20-14-35(25-22-24(31-15-30-22)32-26(27)33-25)21(4-2)13-34(20)23(16-5-9-18(28)10-6-16)17-7-11-19(29)12-8-17/h5-12,15,20-21,23H,3-4,13-14H2,1-2H3,(H,30,31,32,33)/t20-,21+/m1/s1
InChIKeyXYCWNEFRPDAQRB-RTWAWAEBSA-N
XLogP5.75
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine?
The IUPAC name of 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine (CID 170433630) is 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine.
What is the SMILES notation for 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine?
The canonical SMILES for 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine is CC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC)CN1c1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine?
The InChIKey is XYCWNEFRPDAQRB-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H27ClF2N6/c1-3-20-14-35(25-22-24(31-15-30-22)32-26(27)33-25)21(4-2)13-34(20)23(16-5-9-18(28)10-6-16)17-7-11-19(29)12-8-17/h5-12,15,20-21,23H,3-4,13-14H2,1-2H3,(H,30,31,32,33)/t20-,21+/m1/s1.
What are the key properties of 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine?
6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine has a molecular weight of 496.99 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine is sourced from PubChem (CID 170433630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).