(E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide

C25H32N8O2S — CID 155589650

IUPAC(E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide
SMILESCc1nc(NCCNC(=O)CN(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
InChIInChI=1S/C25H32N8O2S/c1-18-29-21(26-12-13-27-23(34)17-33(4)24(35)11-8-14-32(2)3)15-22(30-18)31-25-28-16-20(36-25)19-9-6-5-7-10-19/h5-11,15-16H,12-14,17H2,1-4H3,(H,27,34)(H2,26,28,29,30,31)/b11-8+
InChIKeyAICXTGKYQFEAOD-DHZHZOJOSA-N
MW508.65 g/mol
LogP2.76
Rot. Bonds12

About (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide

(E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide (PubChem CID 155589650) has the molecular formula C25H32N8O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide
PubChem CID155589650
Molecular FormulaC25H32N8O2S
Molecular Weight508.65 g/mol
Exact Mass508.24
IUPAC Name(E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide
SMILESCc1nc(NCCNC(=O)CN(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
InChIInChI=1S/C25H32N8O2S/c1-18-29-21(26-12-13-27-23(34)17-33(4)24(35)11-8-14-32(2)3)15-22(30-18)31-25-28-16-20(36-25)19-9-6-5-7-10-19/h5-11,15-16H,12-14,17H2,1-4H3,(H,27,34)(H2,26,28,29,30,31)/b11-8+
InChIKeyAICXTGKYQFEAOD-DHZHZOJOSA-N
XLogP2.76
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 52.76
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)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]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

Related Compounds

Thiazovivin
CID 46209426
N-(1,3-Thiazol-2-yl)pyridin-2-amine 13
CID 5329326
1-[2-(2-{[2-(Dimethylamino)ethyl]amino}-6-{2-[(1-Methylethyl)amino]-1,3-Thiazol-5-Yl}pyrimidin-4-Yl)benzyl]-3-Ethylurea
CID 46864262
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162648381
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281
N-(4-(4-(2-(Ethylamino)-4-methylthiazol-5-yl)pyrimidin-2-ylamino)benzyl)acetamide
CID 11646645
1-Cyclopropyl-3-(2-(2-(2-(dimethylamino)ethylamino)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-4-yl)benzyl)urea
CID 52942530
1-(2-(2-(2-(Dimethylamino)ethylamino)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-4-yl)benzyl)-3-methylurea
CID 52949802
1-[4-[2-[[6-(4-Aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
CID 88876331
[4-[2-[[6-(4-Ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea
CID 155544890
N-[2-[[5-(6-amino-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-benzylpyridine-4-carboxamide
CID 71681727

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide (CID 155589650) is (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide is Cc1nc(NCCNC(=O)CN(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1.
What is the InChIKey of (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide?
The InChIKey is AICXTGKYQFEAOD-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H32N8O2S/c1-18-29-21(26-12-13-27-23(34)17-33(4)24(35)11-8-14-32(2)3)15-22(30-18)31-25-28-16-20(36-25)19-9-6-5-7-10-19/h5-11,15-16H,12-14,17H2,1-4H3,(H,27,34)(H2,26,28,29,30,31)/b11-8+.
What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide?
(E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide has a molecular weight of 508.65 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide is sourced from PubChem (CID 155589650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).