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

C29H27F3N8O2 — CID 129140226

IUPAC9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(=O)N1CC(n2cc(C(F)(F)F)nc2-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccnc5C(C)C)nc43)cc2)C1
InChIInChI=1S/C29H27F3N8O2/c1-16(2)24-21(5-4-10-33-24)25-34-11-22-27(37-25)40(28(42)35-22)12-18-6-8-19(9-7-18)26-36-23(29(30,31)32)15-39(26)20-13-38(14-20)17(3)41/h4-11,15-16,20H,12-14H2,1-3H3,(H,35,42)
InChIKeyMSURUFAMWCGEGW-UHFFFAOYSA-N
MW576.58 g/mol
LogP4.64
Rot. Bonds6

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

9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129140226) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129140226
Molecular FormulaC29H27F3N8O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC Name9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(=O)N1CC(n2cc(C(F)(F)F)nc2-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccnc5C(C)C)nc43)cc2)C1
InChIInChI=1S/C29H27F3N8O2/c1-16(2)24-21(5-4-10-33-24)25-34-11-22-27(37-25)40(28(42)35-22)12-18-6-8-19(9-7-18)26-36-23(29(30,31)32)15-39(26)20-13-38(14-20)17(3)41/h4-11,15-16,20H,12-14H2,1-3H3,(H,35,42)
InChIKeyMSURUFAMWCGEGW-UHFFFAOYSA-N
XLogP4.64
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129140226) is 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is CC(=O)N1CC(n2cc(C(F)(F)F)nc2-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccnc5C(C)C)nc43)cc2)C1.
What is the InChIKey of 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is MSURUFAMWCGEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c1-16(2)24-21(5-4-10-33-24)25-34-11-22-27(37-25)40(28(42)35-22)12-18-6-8-19(9-7-18)26-36-23(29(30,31)32)15-39(26)20-13-38(14-20)17(3)41/h4-11,15-16,20H,12-14H2,1-3H3,(H,35,42).
What are the key properties of 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 576.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(1-acetylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129140226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).