2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one

C26H29FN4O4 — CID 58762270

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(O)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C26H29FN4O4/c1-15-11-16(2)31-25(28-15)29-23(30-31)13-19-22(33)14-26(35-24(19)34,18-5-3-4-6-18)10-9-17-7-8-21(32)20(27)12-17/h7-8,11-12,18,32-33H,3-6,9-10,13-14H2,1-2H3
InChIKeyMBWCBTOYAMRBAM-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.45
Rot. Bonds6

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762270) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762270
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(O)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C26H29FN4O4/c1-15-11-16(2)31-25(28-15)29-23(30-31)13-19-22(33)14-26(35-24(19)34,18-5-3-4-6-18)10-9-17-7-8-21(32)20(27)12-17/h7-8,11-12,18,32-33H,3-6,9-10,13-14H2,1-2H3
InChIKeyMBWCBTOYAMRBAM-UHFFFAOYSA-N
XLogP4.45
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762270) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(O)c(F)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is MBWCBTOYAMRBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-15-11-16(2)31-25(28-15)29-23(30-31)13-19-22(33)14-26(35-24(19)34,18-5-3-4-6-18)10-9-17-7-8-21(32)20(27)12-17/h7-8,11-12,18,32-33H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 480.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).