N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine

C29H35N7O2S — CID 87361717

About N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine

N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 87361717) has the molecular formula C29H35N7O2S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
• PubChem CID: 87361717
• Molecular Formula: C29H35N7O2S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
• SMILES: CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)s1
• InChI: InChI=1S/C29H35N7O2S/c1-6-30-29-34-26(20-15-19(2)16-22(17-20)37-4)27(39-29)23-9-10-31-28(33-23)32-21-7-8-24(25(18-21)38-5)36-13-11-35(3)12-14-36/h7-10,15-18H,6,11-14H2,1-5H3,(H,30,34)(H,31,32,33)
• InChIKey: ASEGLPBROVIAPZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 87.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?

The IUPAC name of N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 87361717) is N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?

The canonical SMILES for N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine is CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)s1.

What is the InChIKey of N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?

The InChIKey is ASEGLPBROVIAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2S/c1-6-30-29-34-26(20-15-19(2)16-22(17-20)37-4)27(39-29)23-9-10-31-28(33-23)32-21-7-8-24(25(18-21)38-5)36-13-11-35(3)12-14-36/h7-10,15-18H,6,11-14H2,1-5H3,(H,30,34)(H,31,32,33).

What are the key properties of N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?

N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 545.71 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87361717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).