9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one

C27H25F3N8O — CID 129139875

IUPAC9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCCCC4)nc32)cc1
InChIInChI=1S/C27H25F3N8O/c1-36-16-21(27(28,29)30)34-23(36)18-9-7-17(8-10-18)15-38-25-20(33-26(38)39)14-32-22(35-25)19-6-5-11-31-24(19)37-12-3-2-4-13-37/h5-11,14,16H,2-4,12-13,15H2,1H3,(H,33,39)
InChIKeySVWNOZCBPUHUAD-UHFFFAOYSA-N
MW534.55 g/mol
LogP4.64
Rot. Bonds5

About 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129139875) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129139875
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCCCC4)nc32)cc1
InChIInChI=1S/C27H25F3N8O/c1-36-16-21(27(28,29)30)34-23(36)18-9-7-17(8-10-18)15-38-25-20(33-26(38)39)14-32-22(35-25)19-6-5-11-31-24(19)37-12-3-2-4-13-37/h5-11,14,16H,2-4,12-13,15H2,1H3,(H,33,39)
InChIKeySVWNOZCBPUHUAD-UHFFFAOYSA-N
XLogP4.64
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one (CID 129139875) is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCCCC4)nc32)cc1.
What is the InChIKey of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is SVWNOZCBPUHUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-36-16-21(27(28,29)30)34-23(36)18-9-7-17(8-10-18)15-38-25-20(33-26(38)39)14-32-22(35-25)19-6-5-11-31-24(19)37-12-3-2-4-13-37/h5-11,14,16H,2-4,12-13,15H2,1H3,(H,33,39).
What are the key properties of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 534.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129139875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).