3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

C49H46F3N15OS3 — CID 160598478

About 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 160598478) has the molecular formula C49H46F3N15OS3 and a molecular weight of 1014.21 g/mol. Its IUPAC name is 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
• PubChem CID: 160598478
• Molecular Formula: C49H46F3N15OS3
• Molecular Weight: 1014.21 g/mol
• Exact Mass: 1013.31
• IUPAC Name: 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
• SMILES: Cc1cc(C)cc(Nc2nccc(-c3ncc(CNCCCO)s3)n2)c1.Cc1cnc(-c2ccnc(Nc3cc(N)cc(C(F)(F)F)c3)n2)s1.Cc1cnc(-c2ccnc(Nc3cccc(C#N)c3)n2)s1
• InChI: InChI=1S/C19H23N5OS.C15H12F3N5S.C15H11N5S/c1-13-8-14(2)10-15(9-13)23-19-21-6-4-17(24-19)18-22-12-16(26-18)11-20-5-3-7-25;1-8-7-21-13(24-8)12-2-3-20-14(23-12)22-11-5-9(15(16,17)18)4-10(19)6-11;1-10-9-18-14(21-10)13-5-6-17-15(20-13)19-12-4-2-3-11(7-12)8-16/h4,6,8-10,12,20,25H,3,5,7,11H2,1-2H3,(H,21,23,24);2-7H,19H2,1H3,(H,20,22,23);2-7,9H,1H3,(H,17,19,20)
• InChIKey: RDYMGRSIKZNYKQ-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 234.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1014.21
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?

The IUPAC name of 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 160598478) is 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

What is the SMILES notation for 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?

The canonical SMILES for 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is Cc1cc(C)cc(Nc2nccc(-c3ncc(CNCCCO)s3)n2)c1.Cc1cnc(-c2ccnc(Nc3cc(N)cc(C(F)(F)F)c3)n2)s1.Cc1cnc(-c2ccnc(Nc3cccc(C#N)c3)n2)s1.

What is the InChIKey of 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?

The InChIKey is RDYMGRSIKZNYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS.C15H12F3N5S.C15H11N5S/c1-13-8-14(2)10-15(9-13)23-19-21-6-4-17(24-19)18-22-12-16(26-18)11-20-5-3-7-25;1-8-7-21-13(24-8)12-2-3-20-14(23-12)22-11-5-9(15(16,17)18)4-10(19)6-11;1-10-9-18-14(21-10)13-5-6-17-15(20-13)19-12-4-2-3-11(7-12)8-16/h4,6,8-10,12,20,25H,3,5,7,11H2,1-2H3,(H,21,23,24);2-7H,19H2,1H3,(H,20,22,23);2-7,9H,1H3,(H,17,19,20).

What are the key properties of 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?

3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 1014.21 g/mol, XLogP of 11.21, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzonitrile;3-N-[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 160598478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).