2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane

C28H38ClF3N6O — CID 176716994

IUPAC2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
SMILESCC.CCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(Cl)nc3c2nc(C)n3CC2CCCO2)C(C)C1
InChIInChI=1S/C26H32ClF3N6O.C2H6/c1-4-21(18-7-9-19(10-8-18)26(28,29)30)34-11-12-35(16(2)14-34)23-22-24(33-25(27)32-23)36(17(3)31-22)15-20-6-5-13-37-20;1-2/h7-10,16,20-21H,4-6,11-15H2,1-3H3;1-2H3
InChIKeyZAQYFZQJYDDPTQ-UHFFFAOYSA-N
MW567.10 g/mol
LogP6.67
Rot. Bonds6

About 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane

2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane (PubChem CID 176716994) has the molecular formula C28H38ClF3N6O and a molecular weight of 567.10 g/mol. Its IUPAC name is 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane.

Molecular Properties

Compound Name2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
PubChem CID176716994
Molecular FormulaC28H38ClF3N6O
Molecular Weight567.10 g/mol
Exact Mass566.27
IUPAC Name2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
SMILESCC.CCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(Cl)nc3c2nc(C)n3CC2CCCO2)C(C)C1
InChIInChI=1S/C26H32ClF3N6O.C2H6/c1-4-21(18-7-9-19(10-8-18)26(28,29)30)34-11-12-35(16(2)14-34)23-22-24(33-25(27)32-23)36(17(3)31-22)15-20-6-5-13-37-20;1-2/h7-10,16,20-21H,4-6,11-15H2,1-3H3;1-2H3
InChIKeyZAQYFZQJYDDPTQ-UHFFFAOYSA-N
XLogP6.67
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.10
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane?
The IUPAC name of 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane (CID 176716994) is 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane.
What is the SMILES notation for 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane?
The canonical SMILES for 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane is CC.CCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(Cl)nc3c2nc(C)n3CC2CCCO2)C(C)C1.
What is the InChIKey of 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane?
The InChIKey is ZAQYFZQJYDDPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N6O.C2H6/c1-4-21(18-7-9-19(10-8-18)26(28,29)30)34-11-12-35(16(2)14-34)23-22-24(33-25(27)32-23)36(17(3)31-22)15-20-6-5-13-37-20;1-2/h7-10,16,20-21H,4-6,11-15H2,1-3H3;1-2H3.
What are the key properties of 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane?
2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane has a molecular weight of 567.10 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane is sourced from PubChem (CID 176716994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).