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

C23H34N6O3S — CID 155589769

IUPACN-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide;ethane
SMILESC=CC(=O)N(C)CC(=O)NCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CC
InChIInChI=1S/C21H28N6O3S.C2H6/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;1-2/h5,11-12,14H,2,4,6-10,13H2,1,3H3,(H,22,28)(H,23,24,25,26);1-2H3
InChIKeyDVVWLFXBVGSNBE-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.67
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;ethane

N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide;ethane (PubChem CID 155589769) has the molecular formula C23H34N6O3S and a molecular weight of 474.63 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;ethane.

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;ethane
PubChem CID155589769
Molecular FormulaC23H34N6O3S
Molecular Weight474.63 g/mol
Exact Mass474.24
IUPAC NameN-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide;ethane
SMILESC=CC(=O)N(C)CC(=O)NCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CC
InChIInChI=1S/C21H28N6O3S.C2H6/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;1-2/h5,11-12,14H,2,4,6-10,13H2,1,3H3,(H,22,28)(H,23,24,25,26);1-2H3
InChIKeyDVVWLFXBVGSNBE-UHFFFAOYSA-N
XLogP3.67
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.67
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'}

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

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Related Compounds

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
tert-butyl N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]carbamate
CID 155589677
tert-butyl N-[(2S)-1-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 155589710
N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine
CID 155589729
(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 155589738
(2S)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 155589784
(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-(methylamino)propanamide
CID 155589834
(2S)-N-[2-[6-[(5-cyclohexa-2,4-dien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxyethyl]-4-methyl-1-prop-2-enoylpiperazine-2-carboxamide
CID 155589835
N-[2-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]-N-methylprop-2-enamide
CID 156039466
tert-butyl N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate
CID 156039548
N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 165152611
N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-(methylamino)propanamide
CID 165152623

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;ethane?
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;ethane (CID 155589769) is N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide;ethane.
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;ethane?
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;ethane is C=CC(=O)N(C)CC(=O)NCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CC.
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;ethane?
The InChIKey is DVVWLFXBVGSNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S.C2H6/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;1-2/h5,11-12,14H,2,4,6-10,13H2,1,3H3,(H,22,28)(H,23,24,25,26);1-2H3.
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;ethane?
N-[2-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethylamino]-2-oxoethyl]-N-methylprop-2-enamide;ethane has a molecular weight of 474.63 g/mol, XLogP of 3.67, 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;ethane is sourced from PubChem (CID 155589769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).