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

C29H37N5O3 — CID 54728566

IUPAC(2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cc(CC[C@@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIInChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m0/s1
InChIKeySLVAPEZTBDBAPI-LJAQVGFWSA-N
MW503.65 g/mol
LogP5.12
Rot. Bonds8

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

(2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 54728566) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
PubChem CID54728566
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name(2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cc(CC[C@@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIInChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m0/s1
InChIKeySLVAPEZTBDBAPI-LJAQVGFWSA-N
XLogP5.12
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of (2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (CID 54728566) is (2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for (2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for (2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is CCc1cc(CC[C@@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1.
What is the InChIKey of (2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is SLVAPEZTBDBAPI-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m0/s1.
What are the key properties of (2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
(2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 503.65 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridinyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54728566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).