(E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide

C25H27N7O2S — CID 23159082

IUPAC(E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc(CNC(=O)/C=C/CN(C)C)nc34)cc2C)cn1
InChIInChI=1S/C25H27N7O2S/c1-16-12-18(8-10-20(16)34-19-9-7-17(2)26-13-19)30-24-23-25(29-15-28-24)35-22(31-23)14-27-21(33)6-5-11-32(3)4/h5-10,12-13,15H,11,14H2,1-4H3,(H,27,33)(H,28,29,30)/b6-5+
InChIKeyVYNJKOSWQNKPHT-AATRIKPKSA-N
MW489.61 g/mol
LogP4.37
Rot. Bonds9

About (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide

(E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide (PubChem CID 23159082) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide
PubChem CID23159082
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name(E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc(CNC(=O)/C=C/CN(C)C)nc34)cc2C)cn1
InChIInChI=1S/C25H27N7O2S/c1-16-12-18(8-10-20(16)34-19-9-7-17(2)26-13-19)30-24-23-25(29-15-28-24)35-22(31-23)14-27-21(33)6-5-11-32(3)4/h5-10,12-13,15H,11,14H2,1-4H3,(H,27,33)(H,28,29,30)/b6-5+
InChIKeyVYNJKOSWQNKPHT-AATRIKPKSA-N
XLogP4.37
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide (CID 23159082) is (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide is Cc1ccc(Oc2ccc(Nc3ncnc4sc(CNC(=O)/C=C/CN(C)C)nc34)cc2C)cn1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide?
The InChIKey is VYNJKOSWQNKPHT-AATRIKPKSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-16-12-18(8-10-20(16)34-19-9-7-17(2)26-13-19)30-24-23-25(29-15-28-24)35-22(31-23)14-27-21(33)6-5-11-32(3)4/h5-10,12-13,15H,11,14H2,1-4H3,(H,27,33)(H,28,29,30)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide has a molecular weight of 489.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[[7-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]but-2-enamide is sourced from PubChem (CID 23159082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).