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

C27H39N5O3 — CID 58764149

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCCCC4CCNCC4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C27H39N5O3/c1-18-15-19(2)32-26(29-18)30-24(31-32)16-22-23(33)17-27(35-25(22)34,21-8-3-4-9-21)12-6-5-7-20-10-13-28-14-11-20/h15,20-21,28,33H,3-14,16-17H2,1-2H3
InChIKeySLYPLDQVMLAZGQ-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.53
Rot. Bonds8

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

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one (PubChem CID 58764149) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one
PubChem CID58764149
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCCCC4CCNCC4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C27H39N5O3/c1-18-15-19(2)32-26(29-18)30-24(31-32)16-22-23(33)17-27(35-25(22)34,21-8-3-4-9-21)12-6-5-7-20-10-13-28-14-11-20/h15,20-21,28,33H,3-14,16-17H2,1-2H3
InChIKeySLYPLDQVMLAZGQ-UHFFFAOYSA-N
XLogP4.53
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-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]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-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]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one (CID 58764149) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-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]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-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]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCCCC4CCNCC4)(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]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one?
The InChIKey is SLYPLDQVMLAZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-18-15-19(2)32-26(29-18)30-24(31-32)16-22-23(33)17-27(35-25(22)34,21-8-3-4-9-21)12-6-5-7-20-10-13-28-14-11-20/h15,20-21,28,33H,3-14,16-17H2,1-2H3.
What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one?
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one has a molecular weight of 481.64 g/mol, XLogP of 4.53, 8 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]-4-hydroxy-2-(4-piperidin-4-ylbutyl)-3H-pyran-6-one is sourced from PubChem (CID 58764149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).