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

C27H26F3N7O2 — CID 129139995

IUPAC9-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCOCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C27H26F3N7O2/c1-16(2)22-19(5-4-10-31-22)23-32-13-20-25(35-23)37(26(38)33-20)14-17-6-8-18(9-7-17)24-34-21(27(28,29)30)15-36(24)11-12-39-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,33,38)
InChIKeyNSXQTVYLDYEBQI-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.88
Rot. Bonds8

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

9-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129139995) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 9-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129139995
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name9-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCOCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C27H26F3N7O2/c1-16(2)22-19(5-4-10-31-22)23-32-13-20-25(35-23)37(26(38)33-20)14-17-6-8-18(9-7-17)24-34-21(27(28,29)30)15-36(24)11-12-39-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,33,38)
InChIKeyNSXQTVYLDYEBQI-UHFFFAOYSA-N
XLogP4.88
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(2-methoxyethyl)-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-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129139995) is 9-[[4-[1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is COCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is NSXQTVYLDYEBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-16(2)22-19(5-4-10-31-22)23-32-13-20-25(35-23)37(26(38)33-20)14-17-6-8-18(9-7-17)24-34-21(27(28,29)30)15-36(24)11-12-39-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,33,38).
What are the key properties of 9-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 537.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129139995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).