[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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Related Compounds

CID 11270783
CID 11270783
CID 11774068
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CID 9822488
CID 9822488
CID 9821879
CID 9821879
CID 9870396
CID 9870396
CID 9890439
CID 9890439
CID 10150517
CID 10150517
CID 10158974
CID 10158974
CID 10308937
CID 10308937
CID 11495161
CID 11495161
CID 11495641
CID 11495641
CID 11496023
CID 11496023

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).