N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C37H43N13OS2 — CID 160847517

About N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 160847517) has the molecular formula C37H43N13OS2 and a molecular weight of 749.98 g/mol. Its IUPAC name is N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
• PubChem CID: 160847517
• Molecular Formula: C37H43N13OS2
• Molecular Weight: 749.98 g/mol
• Exact Mass: 749.32
• IUPAC Name: N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
• SMILES: CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1.Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
• InChI: InChI=1S/C19H23N7S.C18H20N6OS/c1-13-17(27-19(20-2)23-13)16-7-8-22-18(25-16)24-14-3-5-15(6-4-14)26-11-9-21-10-12-26;1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h3-8,21H,9-12H2,1-2H3,(H,20,23)(H,22,24,25);2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
• InChIKey: SIVKBAVLFCSUMZ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 167.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.98
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The IUPAC name of N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 160847517) is N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The canonical SMILES for N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1.Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1.

What is the InChIKey of N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The InChIKey is SIVKBAVLFCSUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7S.C18H20N6OS/c1-13-17(27-19(20-2)23-13)16-7-8-22-18(25-16)24-14-3-5-15(6-4-14)26-11-9-21-10-12-26;1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h3-8,21H,9-12H2,1-2H3,(H,20,23)(H,22,24,25);2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23).

What are the key properties of N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?

N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 749.98 g/mol, XLogP of 6.17, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 160847517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).