2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one

C29H31FN4O3 — CID 58762570

IUPAC2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one
SMILES[C-]#[N+]C(C)(C)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3cn4cccnc4n3)C(=O)O2)cc1F
InChIInChI=1S/C29H31FN4O3/c1-28(2,31-3)23-10-9-19(15-24(23)30)11-12-29(20-7-4-5-8-20)17-25(35)22(26(36)37-29)16-21-18-34-14-6-13-32-27(34)33-21/h6,9-10,13-15,18,20,35H,4-5,7-8,11-12,16-17H2,1-2H3
InChIKeyUPYATZGLCRWLMD-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.89
Rot. Bonds7

About 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one

2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one (PubChem CID 58762570) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one
PubChem CID58762570
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one
SMILES[C-]#[N+]C(C)(C)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3cn4cccnc4n3)C(=O)O2)cc1F
InChIInChI=1S/C29H31FN4O3/c1-28(2,31-3)23-10-9-19(15-24(23)30)11-12-29(20-7-4-5-8-20)17-25(35)22(26(36)37-29)16-21-18-34-14-6-13-32-27(34)33-21/h6,9-10,13-15,18,20,35H,4-5,7-8,11-12,16-17H2,1-2H3
InChIKeyUPYATZGLCRWLMD-UHFFFAOYSA-N
XLogP5.89
TPSA81.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one
CID 58762701
2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
CID 58764269
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-3H-pyran-6-one
CID 58762461
2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
CID 58762753
2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
CID 68867380
2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile
CID 68866594
5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(2-ethyl-4-pyridinyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 58762211
N'-[amino(pyrazin-2-yl)methyl]-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethanimidamide
CID 143183229
1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile
CID 58762727
1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile;methane
CID 159702114
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one
CID 58764028
6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762571

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one (CID 58762570) is 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one is [C-]#[N+]C(C)(C)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3cn4cccnc4n3)C(=O)O2)cc1F.
What is the InChIKey of 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one?
The InChIKey is UPYATZGLCRWLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-28(2,31-3)23-10-9-19(15-24(23)30)11-12-29(20-7-4-5-8-20)17-25(35)22(26(36)37-29)16-21-18-34-14-6-13-32-27(34)33-21/h6,9-10,13-15,18,20,35H,4-5,7-8,11-12,16-17H2,1-2H3.
What are the key properties of 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one?
2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one has a molecular weight of 502.59 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-[3-fluoro-4-(2-isocyanopropan-2-yl)phenyl]ethyl]-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one is sourced from PubChem (CID 58762570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).