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

C23H32N6O2S — CID 167568727

IUPACN-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)CCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1
InChIInChI=1S/C23H32N6O2S/c1-5-19-26-20(24-12-8-11-17(30)15(3)29(4)22(31)6-2)13-21(27-19)28-23-25-14-18(32-23)16-9-7-10-16/h6,13-16H,2,5,7-12H2,1,3-4H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyXPJGAPCJFZALSY-HNNXBMFYSA-N
MW456.62 g/mol
LogP4.30
Rot. Bonds12

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

N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide (PubChem CID 167568727) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-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]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide
PubChem CID167568727
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC NameN-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)CCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1
InChIInChI=1S/C23H32N6O2S/c1-5-19-26-20(24-12-8-11-17(30)15(3)29(4)22(31)6-2)13-21(27-19)28-23-25-14-18(32-23)16-9-7-10-16/h6,13-16H,2,5,7-12H2,1,3-4H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyXPJGAPCJFZALSY-HNNXBMFYSA-N
XLogP4.30
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.30
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-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-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]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide (CID 167568727) is N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-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]amino]-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]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)[C@@H](C)C(=O)CCCNc1cc(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]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide?
The InChIKey is XPJGAPCJFZALSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-5-19-26-20(24-12-8-11-17(30)15(3)29(4)22(31)6-2)13-21(27-19)28-23-25-14-18(32-23)16-9-7-10-16/h6,13-16H,2,5,7-12H2,1,3-4H3,(H2,24,25,26,27,28)/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]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide?
N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide has a molecular weight of 456.62 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 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]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 167568727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).