N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine

C29H38FN5O2 — CID 59443365

About N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine

N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 59443365) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 59443365
• Molecular Formula: C29H38FN5O2
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.30
• IUPAC Name: N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
• SMILES: CCOc1cc(C)c(Nc2nc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)ncc2F)cc1C(C)C
• InChI: InChI=1S/C29H38FN5O2/c1-8-37-26-15-20(4)25(16-23(26)19(2)3)32-27-24(30)17-31-28(33-27)34-13-14-35(29(5,6)18-34)21-9-11-22(36-7)12-10-21/h9-12,15-17,19H,8,13-14,18H2,1-7H3,(H,31,32,33)
• InChIKey: CDTNQDQPLBVVLL-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?

The IUPAC name of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (CID 59443365) is N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?

The canonical SMILES for N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is CCOc1cc(C)c(Nc2nc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)ncc2F)cc1C(C)C.

What is the InChIKey of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?

The InChIKey is CDTNQDQPLBVVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-8-37-26-15-20(4)25(16-23(26)19(2)3)32-27-24(30)17-31-28(33-27)34-13-14-35(29(5,6)18-34)21-9-11-22(36-7)12-10-21/h9-12,15-17,19H,8,13-14,18H2,1-7H3,(H,31,32,33).

What are the key properties of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?

N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 507.65 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-5-fluoro-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 59443365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).