9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one

C28H27F3N8O2 — CID 129140074

IUPAC9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4N4CCOCC4)cc3)c2n1
InChIInChI=1S/C28H27F3N8O2/c1-17(2)24-20(4-3-9-32-24)25-33-15-21-26(35-25)38(27(40)34-21)16-18-5-7-19(8-6-18)39-23(37-10-12-41-13-11-37)14-22(36-39)28(29,30)31/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,34,40)
InChIKeyTXGZXDRMSRVQJY-UHFFFAOYSA-N
MW564.57 g/mol
LogP4.39
Rot. Bonds6

About 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one

9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129140074) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129140074
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4N4CCOCC4)cc3)c2n1
InChIInChI=1S/C28H27F3N8O2/c1-17(2)24-20(4-3-9-32-24)25-33-15-21-26(35-25)38(27(40)34-21)16-18-5-7-19(8-6-18)39-23(37-10-12-41-13-11-37)14-22(36-39)28(29,30)31/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,34,40)
InChIKeyTXGZXDRMSRVQJY-UHFFFAOYSA-N
XLogP4.39
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129140074) is 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is CC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4N4CCOCC4)cc3)c2n1.
What is the InChIKey of 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is TXGZXDRMSRVQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-17(2)24-20(4-3-9-32-24)25-33-15-21-26(35-25)38(27(40)34-21)16-18-5-7-19(8-6-18)39-23(37-10-12-41-13-11-37)14-22(36-39)28(29,30)31/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,34,40).
What are the key properties of 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 564.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129140074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).