4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C30H35FN6OS — CID 58377287

About 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 58377287) has the molecular formula C30H35FN6OS and a molecular weight of 546.72 g/mol. Its IUPAC name is 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 58377287
• Molecular Formula: C30H35FN6OS
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.26
• IUPAC Name: 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• SMILES: CCCc1nc(-c2cc(C)cc(OCC)c2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C30H35FN6OS/c1-5-7-27-35-28(21-16-20(3)17-23(18-21)38-6-2)29(39-27)25-10-11-32-30(34-25)33-22-8-9-26(24(31)19-22)37-14-12-36(4)13-15-37/h8-11,16-19H,5-7,12-15H2,1-4H3,(H,32,33,34)
• InChIKey: PMRFKSMSIMJOBC-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 58377287) is 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCCc1nc(-c2cc(C)cc(OCC)c2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)s1.

What is the InChIKey of 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The InChIKey is PMRFKSMSIMJOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6OS/c1-5-7-27-35-28(21-16-20(3)17-23(18-21)38-6-2)29(39-27)25-10-11-32-30(34-25)33-22-8-9-26(24(31)19-22)37-14-12-36(4)13-15-37/h8-11,16-19H,5-7,12-15H2,1-4H3,(H,32,33,34).

What are the key properties of 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 546.72 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-ethoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58377287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).