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

C23H31N5O3S — CID 167651343

IUPACN-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1
InChIInChI=1S/C23H31N5O3S/c1-5-19-25-20(27-23-24-14-18(32-23)16-9-7-10-16)13-21(26-19)31-12-8-11-17(29)15(3)28(4)22(30)6-2/h6,13-16H,2,5,7-12H2,1,3-4H3,(H,24,25,26,27)/t15-/m0/s1
InChIKeyJQFBVJXIJSZSAT-HNNXBMFYSA-N
MW457.60 g/mol
LogP4.27
Rot. Bonds12

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

N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide (PubChem CID 167651343) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide
PubChem CID167651343
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC NameN-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1
InChIInChI=1S/C23H31N5O3S/c1-5-19-25-20(27-23-24-14-18(32-23)16-9-7-10-16)13-21(26-19)31-12-8-11-17(29)15(3)28(4)22(30)6-2/h6,13-16H,2,5,7-12H2,1,3-4H3,(H,24,25,26,27)/t15-/m0/s1
InChIKeyJQFBVJXIJSZSAT-HNNXBMFYSA-N
XLogP4.27
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide with MolForge

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

Launch Full Analysis

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
(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
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
(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
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
tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;hydrochloride
CID 167572655
N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide
CID 167603254

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide (CID 167651343) is N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.
What is the InChIKey of N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide?
The InChIKey is JQFBVJXIJSZSAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-5-19-25-20(27-23-24-14-18(32-23)16-9-7-10-16)13-21(26-19)31-12-8-11-17(29)15(3)28(4)22(30)6-2/h6,13-16H,2,5,7-12H2,1,3-4H3,(H,24,25,26,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide?
N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide has a molecular weight of 457.60 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 167651343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).