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

C27H26F3N7O3 — CID 129139760

IUPAC2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCC(COC)Oc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C27H26F3N7O3/c1-4-18(15-39-3)40-25-19(6-5-11-31-25)22-32-12-20-24(35-22)37(26(38)33-20)13-16-7-9-17(10-8-16)23-34-21(14-36(23)2)27(28,29)30/h5-12,14,18H,4,13,15H2,1-3H3,(H,33,38)
InChIKeyASZMHWWGFJEWGP-UHFFFAOYSA-N
MW553.55 g/mol
LogP4.45
Rot. Bonds9

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

2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139760) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139760
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCC(COC)Oc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C27H26F3N7O3/c1-4-18(15-39-3)40-25-19(6-5-11-31-25)22-32-12-20-24(35-22)37(26(38)33-20)13-16-7-9-17(10-8-16)23-34-21(14-36(23)2)27(28,29)30/h5-12,14,18H,4,13,15H2,1-3H3,(H,33,38)
InChIKeyASZMHWWGFJEWGP-UHFFFAOYSA-N
XLogP4.45
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
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3-(6-ethoxy-3-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
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7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)-7H-purin-8(9H)-one
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CID 44565183
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-4-ylmethylamino)-7H-purin-8(9H)-one
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139760) is 2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CCC(COC)Oc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is ASZMHWWGFJEWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-4-18(15-39-3)40-25-19(6-5-11-31-25)22-32-12-20-24(35-22)37(26(38)33-20)13-16-7-9-17(10-8-16)23-34-21(14-36(23)2)27(28,29)30/h5-12,14,18H,4,13,15H2,1-3H3,(H,33,38).
What are the key properties of 2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 553.55 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methoxybutan-2-yloxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).