9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one

C28H27F3N8O2 — CID 129140331

IUPAC9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESCN1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6cccnc6OCC(F)(F)F)nc54)cc3)n2)CC1
InChIInChI=1S/C28H27F3N8O2/c1-37-12-8-19(9-13-37)22-10-14-39(36-22)20-6-4-18(5-7-20)16-38-25-23(34-27(38)40)15-33-24(35-25)21-3-2-11-32-26(21)41-17-28(29,30)31/h2-7,10-11,14-15,19H,8-9,12-13,16-17H2,1H3,(H,34,40)
InChIKeyLTDMXTDGKZLKOS-UHFFFAOYSA-N
MW564.57 g/mol
LogP4.17
Rot. Bonds7

About 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one

9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (PubChem CID 129140331) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
PubChem CID129140331
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESCN1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6cccnc6OCC(F)(F)F)nc54)cc3)n2)CC1
InChIInChI=1S/C28H27F3N8O2/c1-37-12-8-19(9-13-37)22-10-14-39(36-22)20-6-4-18(5-7-20)16-38-25-23(34-27(38)40)15-33-24(35-25)21-3-2-11-32-26(21)41-17-28(29,30)31/h2-7,10-11,14-15,19H,8-9,12-13,16-17H2,1H3,(H,34,40)
InChIKeyLTDMXTDGKZLKOS-UHFFFAOYSA-N
XLogP4.17
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one 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 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The IUPAC name of 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (CID 129140331) is 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The canonical SMILES for 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is CN1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6cccnc6OCC(F)(F)F)nc54)cc3)n2)CC1.
What is the InChIKey of 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The InChIKey is LTDMXTDGKZLKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-37-12-8-19(9-13-37)22-10-14-39(36-22)20-6-4-18(5-7-20)16-38-25-23(34-27(38)40)15-33-24(35-25)21-3-2-11-32-26(21)41-17-28(29,30)31/h2-7,10-11,14-15,19H,8-9,12-13,16-17H2,1H3,(H,34,40).
What are the key properties of 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one has a molecular weight of 564.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 129140331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).