[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate

C33H34F3N7O5 — CID 53251443

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccc(N3CCOCC3)cc2)n(CC)c1=O
InChIInChI=1S/C33H34F3N7O5/c1-3-12-42-30(44)27-29(41(4-2)32(42)46)38-28(24-18-37-40(20-24)19-22-6-5-7-25(17-22)33(34,35)36)43(27)21-48-31(45)23-8-10-26(11-9-23)39-13-15-47-16-14-39/h5-11,17-18,20H,3-4,12-16,19,21H2,1-2H3
InChIKeySBHYXHJQSCIZOD-UHFFFAOYSA-N
MW665.67 g/mol
LogP4.37
Rot. Bonds10

About [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate (PubChem CID 53251443) has the molecular formula C33H34F3N7O5 and a molecular weight of 665.67 g/mol. Its IUPAC name is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate
PubChem CID53251443
Molecular FormulaC33H34F3N7O5
Molecular Weight665.67 g/mol
Exact Mass665.26
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccc(N3CCOCC3)cc2)n(CC)c1=O
InChIInChI=1S/C33H34F3N7O5/c1-3-12-42-30(44)27-29(41(4-2)32(42)46)38-28(24-18-37-40(20-24)19-22-6-5-7-25(17-22)33(34,35)36)43(27)21-48-31(45)23-8-10-26(11-9-23)39-13-15-47-16-14-39/h5-11,17-18,20H,3-4,12-16,19,21H2,1-2H3
InChIKeySBHYXHJQSCIZOD-UHFFFAOYSA-N
XLogP4.37
TPSA118.41 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate (CID 53251443) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate.
What is the SMILES notation for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2ccc(N3CCOCC3)cc2)n(CC)c1=O.
What is the InChIKey of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate?
The InChIKey is SBHYXHJQSCIZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O5/c1-3-12-42-30(44)27-29(41(4-2)32(42)46)38-28(24-18-37-40(20-24)19-22-6-5-7-25(17-22)33(34,35)36)43(27)21-48-31(45)23-8-10-26(11-9-23)39-13-15-47-16-14-39/h5-11,17-18,20H,3-4,12-16,19,21H2,1-2H3.
What are the key properties of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate has a molecular weight of 665.67 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-morpholin-4-ylbenzoate is sourced from PubChem (CID 53251443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).