N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide

C21H28N6O3S — CID 155589670

IUPACN-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)NCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1
InChIInChI=1S/C21H28N6O3S/c1-4-16-24-17(26-21-23-12-15(31-21)14-7-6-8-14)11-19(25-16)30-10-9-22-18(28)13-27(3)20(29)5-2/h5,11-12,14H,2,4,6-10,13H2,1,3H3,(H,22,28)(H,23,24,25,26)
InChIKeyOOGLTLZPVYIAAN-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.65
Rot. Bonds11

About N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide

N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 155589670) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID155589670
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC NameN-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)NCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1
InChIInChI=1S/C21H28N6O3S/c1-4-16-24-17(26-21-23-12-15(31-21)14-7-6-8-14)11-19(25-16)30-10-9-22-18(28)13-27(3)20(29)5-2/h5,11-12,14H,2,4,6-10,13H2,1,3H3,(H,22,28)(H,23,24,25,26)
InChIKeyOOGLTLZPVYIAAN-UHFFFAOYSA-N
XLogP2.65
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide (CID 155589670) is N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CC(=O)NCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.
What is the InChIKey of N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is OOGLTLZPVYIAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-4-16-24-17(26-21-23-12-15(31-21)14-7-6-8-14)11-19(25-16)30-10-9-22-18(28)13-27(3)20(29)5-2/h5,11-12,14H,2,4,6-10,13H2,1,3H3,(H,22,28)(H,23,24,25,26).
What are the key properties of N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide?
N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 444.56 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 155589670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).