(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide

C22H30N6O3S — CID 155589738

IUPAC(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1
InChIInChI=1S/C22H30N6O3S/c1-5-17-25-18(27-22-24-13-16(32-22)15-8-7-9-15)12-19(26-17)31-11-10-23-21(30)14(3)28(4)20(29)6-2/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,23,30)(H,24,25,26,27)/t14-/m0/s1
InChIKeyXSVIELLXYCBDRP-AWEZNQCLSA-N
MW458.59 g/mol
LogP3.03
Rot. Bonds11

About (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide

(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide (PubChem CID 155589738) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
PubChem CID155589738
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Name(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1
InChIInChI=1S/C22H30N6O3S/c1-5-17-25-18(27-22-24-13-16(32-22)15-8-7-9-15)12-19(26-17)31-11-10-23-21(30)14(3)28(4)20(29)6-2/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,23,30)(H,24,25,26,27)/t14-/m0/s1
InChIKeyXSVIELLXYCBDRP-AWEZNQCLSA-N
XLogP3.03
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.03
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 (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The IUPAC name of (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) is (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The canonical SMILES for (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is C=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.
What is the InChIKey of (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The InChIKey is XSVIELLXYCBDRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-5-17-25-18(27-22-24-13-16(32-22)15-8-7-9-15)12-19(26-17)31-11-10-23-21(30)14(3)28(4)20(29)6-2/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,23,30)(H,24,25,26,27)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
(2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide has a molecular weight of 458.59 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxyethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is sourced from PubChem (CID 155589738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).