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

C29H35FN6O3 — CID 143183229

IUPACN'-[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
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(O)=C(C/C(N)=N/C(N)c3cnccn3)C(=O)O2)cc1F
InChIInChI=1S/C29H35FN6O3/c1-28(2,17-31)21-8-7-18(13-22(21)30)9-10-29(19-5-3-4-6-19)15-24(37)20(27(38)39-29)14-25(32)36-26(33)23-16-34-11-12-35-23/h7-8,11-13,16,19,26,37H,3-6,9-10,14-15,33H2,1-2H3,(H2,32,36)
InChIKeyBVBNGBMNGRRAKK-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.44
Rot. Bonds9

About 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

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 (PubChem CID 143183229) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID143183229
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC NameN'-[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
SMILESCC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(O)=C(C/C(N)=N/C(N)c3cnccn3)C(=O)O2)cc1F
InChIInChI=1S/C29H35FN6O3/c1-28(2,17-31)21-8-7-18(13-22(21)30)9-10-29(19-5-3-4-6-19)15-24(37)20(27(38)39-29)14-25(32)36-26(33)23-16-34-11-12-35-23/h7-8,11-13,16,19,26,37H,3-6,9-10,14-15,33H2,1-2H3,(H2,32,36)
InChIKeyBVBNGBMNGRRAKK-UHFFFAOYSA-N
XLogP4.44
TPSA160.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C#N)c1ccc(CCC2(C3CCCC3)CC(O)=C(C/C(N)=N/C(N)c3cnccn3)C(=O)O2)cc1F.
What is the InChIKey of 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?
The InChIKey is BVBNGBMNGRRAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-28(2,17-31)21-8-7-18(13-22(21)30)9-10-29(19-5-3-4-6-19)15-24(37)20(27(38)39-29)14-25(32)36-26(33)23-16-34-11-12-35-23/h7-8,11-13,16,19,26,37H,3-6,9-10,14-15,33H2,1-2H3,(H2,32,36).
What are the key properties of 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?
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 has a molecular weight of 534.64 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143183229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).