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

C29H27F3N8O3 — CID 129140073

IUPAC9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESCC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6cccnc6OCC(F)(F)F)nc54)cc3)n2)CC1
InChIInChI=1S/C29H27F3N8O3/c1-18(41)38-12-8-20(9-13-38)23-10-14-40(37-23)21-6-4-19(5-7-21)16-39-26-24(35-28(39)42)15-34-25(36-26)22-3-2-11-33-27(22)43-17-29(30,31)32/h2-7,10-11,14-15,20H,8-9,12-13,16-17H2,1H3,(H,35,42)
InChIKeyMHWQHZKNWSHROJ-UHFFFAOYSA-N
MW592.58 g/mol
LogP4.08
Rot. Bonds7

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

9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (PubChem CID 129140073) has the molecular formula C29H27F3N8O3 and a molecular weight of 592.58 g/mol. Its IUPAC name is 9-[[4-[3-(1-acetylpiperidin-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-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
PubChem CID129140073
Molecular FormulaC29H27F3N8O3
Molecular Weight592.58 g/mol
Exact Mass592.22
IUPAC Name9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESCC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6cccnc6OCC(F)(F)F)nc54)cc3)n2)CC1
InChIInChI=1S/C29H27F3N8O3/c1-18(41)38-12-8-20(9-13-38)23-10-14-40(37-23)21-6-4-19(5-7-21)16-39-26-24(35-28(39)42)15-34-25(36-26)22-3-2-11-33-27(22)43-17-29(30,31)32/h2-7,10-11,14-15,20H,8-9,12-13,16-17H2,1H3,(H,35,42)
InChIKeyMHWQHZKNWSHROJ-UHFFFAOYSA-N
XLogP4.08
TPSA123.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[3-(1-acetylpiperidin-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-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (CID 129140073) is 9-[[4-[3-(1-acetylpiperidin-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-acetylpiperidin-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-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is CC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6cccnc6OCC(F)(F)F)nc54)cc3)n2)CC1.
What is the InChIKey of 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The InChIKey is MHWQHZKNWSHROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O3/c1-18(41)38-12-8-20(9-13-38)23-10-14-40(37-23)21-6-4-19(5-7-21)16-39-26-24(35-28(39)42)15-34-25(36-26)22-3-2-11-33-27(22)43-17-29(30,31)32/h2-7,10-11,14-15,20H,8-9,12-13,16-17H2,1H3,(H,35,42).
What are the key properties of 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one has a molecular weight of 592.58 g/mol, XLogP of 4.08, 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-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 129140073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).