8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C27H31F3N8O3 — CID 57429649

IUPAC8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C27H31F3N8O3/c1-3-8-37-24-22(25(40)38(9-4-2)26(37)41)32-23(33-24)18-15-31-36(16-18)17-21(39)35-12-10-34(11-13-35)20-7-5-6-19(14-20)27(28,29)30/h5-7,14-16H,3-4,8-13,17H2,1-2H3,(H,32,33)
InChIKeyFTYUKYLDBALLID-UHFFFAOYSA-N
MW572.59 g/mol
LogP2.94
Rot. Bonds8

About 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 57429649) has the molecular formula C27H31F3N8O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID57429649
Molecular FormulaC27H31F3N8O3
Molecular Weight572.59 g/mol
Exact Mass572.25
IUPAC Name8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C27H31F3N8O3/c1-3-8-37-24-22(25(40)38(9-4-2)26(37)41)32-23(33-24)18-15-31-36(16-18)17-21(39)35-12-10-34(11-13-35)20-7-5-6-19(14-20)27(28,29)30/h5-7,14-16H,3-4,8-13,17H2,1-2H3,(H,32,33)
InChIKeyFTYUKYLDBALLID-UHFFFAOYSA-N
XLogP2.94
TPSA114.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 57429649) is 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is FTYUKYLDBALLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O3/c1-3-8-37-24-22(25(40)38(9-4-2)26(37)41)32-23(33-24)18-15-31-36(16-18)17-21(39)35-12-10-34(11-13-35)20-7-5-6-19(14-20)27(28,29)30/h5-7,14-16H,3-4,8-13,17H2,1-2H3,(H,32,33).
What are the key properties of 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 572.59 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 57429649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).