3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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 — IUPAC name, SMILES, InChIKey & properties

Name: 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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 158387486) has the molecular formula C67H65F3N20O2S4 and a molecular weight of 1367.66 g/mol. Its IUPAC name is 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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	158387486
Molecular Formula	C67H65F3N20O2S4
Molecular Weight	1367.66 g/mol
Exact Mass	1366.44
IUPAC Name	3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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(Nc3ccc(N4CCOCC4)cc3)n2)s1.Cc1cnc(-c2ccnc(Nc3cccc(C#N)c3)n2)s1
InChI	InChI=1S/C19H23N5OS.C18H19N5OS.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;1-13-12-20-17(25-13)16-6-7-19-18(22-16)21-14-2-4-15(5-3-14)23-8-10-24-11-9-23;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);2-7,12H,8-11H2,1H3,(H,19,21,22);2-7H,19H2,1H3,(H,20,22,23);2-7,9H,1H3,(H,17,19,20)
InChIKey	GWNRRENXFCIDSW-UHFFFAOYSA-N
XLogP	14.70
TPSA	297.34 Å²
H-Bond Donors	7
H-Bond Acceptors	26
Rotatable Bonds	18
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1367.66
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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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;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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 158387486) is 3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methylamino]propan-1-ol;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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(Nc3ccc(N4CCOCC4)cc3)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;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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 GWNRRENXFCIDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS.C18H19N5OS.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;1-13-12-20-17(25-13)16-6-7-19-18(22-16)21-14-2-4-15(5-3-14)23-8-10-24-11-9-23;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);2-7,12H,8-11H2,1H3,(H,19,21,22);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;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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?

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;4-(5-methyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;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 158387486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).