(E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

C25H38N8O2S — CID 155589672

IUPAC(E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCCc1nc(NCCNC(=O)C(C)N(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C25H38N8O2S/c1-6-20-29-21(15-22(30-20)31-25-28-16-19(36-25)18-9-7-10-18)26-12-13-27-24(35)17(2)33(5)23(34)11-8-14-32(3)4/h8,11,15-18H,6-7,9-10,12-14H2,1-5H3,(H,27,35)(H2,26,28,29,30,31)/b11-8+
InChIKeyUTPRAQOQQXPHRF-DHZHZOJOSA-N
MW514.70 g/mol
LogP3.00
Rot. Bonds13

About (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 155589672) has the molecular formula C25H38N8O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID155589672
Molecular FormulaC25H38N8O2S
Molecular Weight514.70 g/mol
Exact Mass514.28
IUPAC Name(E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCCc1nc(NCCNC(=O)C(C)N(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C25H38N8O2S/c1-6-20-29-21(15-22(30-20)31-25-28-16-19(36-25)18-9-7-10-18)26-12-13-27-24(35)17(2)33(5)23(34)11-8-14-32(3)4/h8,11,15-18H,6-7,9-10,12-14H2,1-5H3,(H,27,35)(H2,26,28,29,30,31)/b11-8+
InChIKeyUTPRAQOQQXPHRF-DHZHZOJOSA-N
XLogP3.00
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 155589672) is (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is CCc1nc(NCCNC(=O)C(C)N(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(C3CCC3)s2)n1.
What is the InChIKey of (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is UTPRAQOQQXPHRF-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H38N8O2S/c1-6-20-29-21(15-22(30-20)31-25-28-16-19(36-25)18-9-7-10-18)26-12-13-27-24(35)17(2)33(5)23(34)11-8-14-32(3)4/h8,11,15-18H,6-7,9-10,12-14H2,1-5H3,(H,27,35)(H2,26,28,29,30,31)/b11-8+.
What are the key properties of (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 514.70 g/mol, XLogP of 3.00, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 155589672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).