1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione

C26H30F3N7O3 — CID 69031810

IUPAC1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(OC(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H30F3N7O3/c1-3-10-35-23-21(24(37)36(11-4-2)25(35)38)31-22(32-23)18-13-30-34(16-18)15-17-9-12-33(14-17)19-5-7-20(8-6-19)39-26(27,28)29/h5-8,13,16-17H,3-4,9-12,14-15H2,1-2H3,(H,31,32)
InChIKeyOGHYOKLVZVPKOU-UHFFFAOYSA-N
MW545.57 g/mol
LogP3.99
Rot. Bonds9

About 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione

1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 69031810) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID69031810
Molecular FormulaC26H30F3N7O3
Molecular Weight545.57 g/mol
Exact Mass545.24
IUPAC Name1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(OC(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H30F3N7O3/c1-3-10-35-23-21(24(37)36(11-4-2)25(35)38)31-22(32-23)18-13-30-34(16-18)15-17-9-12-33(14-17)19-5-7-20(8-6-19)39-26(27,28)29/h5-8,13,16-17H,3-4,9-12,14-15H2,1-2H3,(H,31,32)
InChIKeyOGHYOKLVZVPKOU-UHFFFAOYSA-N
XLogP3.99
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 69031810) is 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(OC(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is OGHYOKLVZVPKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c1-3-10-35-23-21(24(37)36(11-4-2)25(35)38)31-22(32-23)18-13-30-34(16-18)15-17-9-12-33(14-17)19-5-7-20(8-6-19)39-26(27,28)29/h5-8,13,16-17H,3-4,9-12,14-15H2,1-2H3,(H,31,32).
What are the key properties of 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 545.57 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 69031810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).