9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

C28H30N6O2 — CID 129139749

IUPAC9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCOCCn1ccnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C28H30N6O2/c1-19(2)22-7-5-6-8-23(22)25-30-17-24-27(31-25)34(28(35)32(24)3)18-20-9-11-21(12-10-20)26-29-13-14-33(26)15-16-36-4/h5-14,17,19H,15-16,18H2,1-4H3
InChIKeyOFTXWNIHVFZYDX-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.48
Rot. Bonds8

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

9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129139749) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129139749
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCOCCn1ccnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C28H30N6O2/c1-19(2)22-7-5-6-8-23(22)25-30-17-24-27(31-25)34(28(35)32(24)3)18-20-9-11-21(12-10-20)26-29-13-14-33(26)15-16-36-4/h5-14,17,19H,15-16,18H2,1-4H3
InChIKeyOFTXWNIHVFZYDX-UHFFFAOYSA-N
XLogP4.48
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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2-(2-Isopropylphenyl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7,9-dihydro-8H-purin-8-one
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CID 46887898
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CID 137632065
4-[8-Methyl-9-[(4-phenylphenyl)methyl]purin-6-yl]morpholine
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4-[8-Ethyl-9-[(4-phenylphenyl)methyl]purin-6-yl]morpholine
CID 137659470
1-Imidazo[1,2-a]pyridin-7-yl-5-(4-phenylphenyl)imidazolidin-2-one
CID 51029850
(S)-3-(2-((S)-1-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)phenyl)ethylamino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one
CID 86730278

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129139749) is 9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is COCCn1ccnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is OFTXWNIHVFZYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-19(2)22-7-5-6-8-23(22)25-30-17-24-27(31-25)34(28(35)32(24)3)18-20-9-11-21(12-10-20)26-29-13-14-33(26)15-16-36-4/h5-14,17,19H,15-16,18H2,1-4H3.
What are the key properties of 9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 482.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129139749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).