N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide

C38H47FN6O4 — CID 69066962

About N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide (PubChem CID 69066962) has the molecular formula C38H47FN6O4 and a molecular weight of 670.83 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
• PubChem CID: 69066962
• Molecular Formula: C38H47FN6O4
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.36
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
• SMILES: CCCc1ccc(Oc2nc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1
• InChI: InChI=1S/C38H47FN6O4/c1-7-9-28-12-14-33(34(22-28)47-6)49-37-30(36(46)42-35-26(4)10-8-11-27(35)5)24-40-38(43-37)41-29-13-15-32(31(39)23-29)48-21-20-44-16-18-45(19-17-44)25(2)3/h8,10-15,22-25H,7,9,16-21H2,1-6H3,(H,42,46)(H,40,41,43)
• InChIKey: MMKFVXKHWUMGNO-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide (CID 69066962) is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide is CCCc1ccc(Oc2nc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?

The InChIKey is MMKFVXKHWUMGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN6O4/c1-7-9-28-12-14-33(34(22-28)47-6)49-37-30(36(46)42-35-26(4)10-8-11-27(35)5)24-40-38(43-37)41-29-13-15-32(31(39)23-29)48-21-20-44-16-18-45(19-17-44)25(2)3/h8,10-15,22-25H,7,9,16-21H2,1-6H3,(H,42,46)(H,40,41,43).

What are the key properties of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide has a molecular weight of 670.83 g/mol, XLogP of 7.39, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 69066962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).