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

C27H31F3N6O4 — CID 66813148

IUPAC[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pentanoate
SMILESCCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C27H31F3N6O4/c1-4-7-11-21(37)40-17-36-22-24(34(6-3)26(39)35(12-5-2)25(22)38)32-23(36)19-14-31-33(16-19)15-18-9-8-10-20(13-18)27(28,29)30/h8-10,13-14,16H,4-7,11-12,15,17H2,1-3H3
InChIKeySIABXCZNFQZSEH-UHFFFAOYSA-N
MW560.58 g/mol
LogP4.41
Rot. Bonds11

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

[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pentanoate (PubChem CID 66813148) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 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 pentanoate.

Molecular Properties

Compound Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pentanoate
PubChem CID66813148
Molecular FormulaC27H31F3N6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC Name[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pentanoate
SMILESCCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
InChIInChI=1S/C27H31F3N6O4/c1-4-7-11-21(37)40-17-36-22-24(34(6-3)26(39)35(12-5-2)25(22)38)32-23(36)19-14-31-33(16-19)15-18-9-8-10-20(13-18)27(28,29)30/h8-10,13-14,16H,4-7,11-12,15,17H2,1-3H3
InChIKeySIABXCZNFQZSEH-UHFFFAOYSA-N
XLogP4.41
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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 pentanoate?
The IUPAC name of [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pentanoate (CID 66813148) is [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pentanoate.
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 pentanoate?
The canonical SMILES for [3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pentanoate is CCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.
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 pentanoate?
The InChIKey is SIABXCZNFQZSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-4-7-11-21(37)40-17-36-22-24(34(6-3)26(39)35(12-5-2)25(22)38)32-23(36)19-14-31-33(16-19)15-18-9-8-10-20(13-18)27(28,29)30/h8-10,13-14,16H,4-7,11-12,15,17H2,1-3H3.
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 pentanoate?
[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pentanoate has a molecular weight of 560.58 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 10 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 pentanoate is sourced from PubChem (CID 66813148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).