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

C29H35FN4O4 — CID 58762361

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(OC(C)C)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C29H35FN4O4/c1-17(2)37-25-10-9-20(14-23(25)30)11-12-29(21-7-5-6-8-21)16-24(35)22(27(36)38-29)15-26-32-28-31-18(3)13-19(4)34(28)33-26/h9-10,13-14,17,21,35H,5-8,11-12,15-16H2,1-4H3
InChIKeyGHQUBVFTDXSBNL-UHFFFAOYSA-N
MW522.62 g/mol
LogP5.53
Rot. Bonds8

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762361) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762361
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(OC(C)C)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C29H35FN4O4/c1-17(2)37-25-10-9-20(14-23(25)30)11-12-29(21-7-5-6-8-21)16-24(35)22(27(36)38-29)15-26-32-28-31-18(3)13-19(4)34(28)33-26/h9-10,13-14,17,21,35H,5-8,11-12,15-16H2,1-4H3
InChIKeyGHQUBVFTDXSBNL-UHFFFAOYSA-N
XLogP5.53
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762361) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(OC(C)C)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-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is GHQUBVFTDXSBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-17(2)37-25-10-9-20(14-23(25)30)11-12-29(21-7-5-6-8-21)16-24(35)22(27(36)38-29)15-26-32-28-31-18(3)13-19(4)34(28)33-26/h9-10,13-14,17,21,35H,5-8,11-12,15-16H2,1-4H3.
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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 522.62 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 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-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).