2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile

C30H34ClN5O3 — CID 54725888

IUPAC2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)C#N)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C30H34ClN5O3/c1-18-13-19(2)36-28(33-18)34-26(35-36)15-22-25(37)16-30(39-27(22)38,21-7-5-6-8-21)12-11-20-9-10-23(24(31)14-20)29(3,4)17-32/h9-10,13-14,21,37H,5-8,11-12,15-16H2,1-4H3
InChIKeyUNESVAYUOLKFAJ-UHFFFAOYSA-N
MW548.09 g/mol
LogP6.06
Rot. Bonds7

About 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile

2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile (PubChem CID 54725888) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile
PubChem CID54725888
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC Name2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)C#N)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C30H34ClN5O3/c1-18-13-19(2)36-28(33-18)34-26(35-36)15-22-25(37)16-30(39-27(22)38,21-7-5-6-8-21)12-11-20-9-10-23(24(31)14-20)29(3,4)17-32/h9-10,13-14,21,37H,5-8,11-12,15-16H2,1-4H3
InChIKeyUNESVAYUOLKFAJ-UHFFFAOYSA-N
XLogP6.06
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile (CID 54725888) is 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)C#N)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile?
The InChIKey is UNESVAYUOLKFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-18-13-19(2)36-28(33-18)34-26(35-36)15-22-25(37)16-30(39-27(22)38,21-7-5-6-8-21)12-11-20-9-10-23(24(31)14-20)29(3,4)17-32/h9-10,13-14,21,37H,5-8,11-12,15-16H2,1-4H3.
What are the key properties of 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile?
2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile has a molecular weight of 548.09 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 54725888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).