N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide

C64H75F3N14O5 — CID 159280066

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide (PubChem CID 159280066) has the molecular formula C64H75F3N14O5 and a molecular weight of 1177.39 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 159280066
• Molecular Formula: C64H75F3N14O5
• Molecular Weight: 1177.39 g/mol
• Exact Mass: 1176.60
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)COc1ccccc1.COc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H36F3N7O2.C32H39N7O3/c1-40-13-15-41(16-14-40)23-8-10-24(11-9-23)42-18-25(28-29(36)37-19-38-30(28)42)21-5-12-26(27(17-21)44-2)39-31(43)20-3-6-22(7-4-20)32(33,34)35;1-37-14-16-38(17-15-37)23-9-11-24(12-10-23)39-19-26(30-31(33)34-21-35-32(30)39)22-8-13-27(28(18-22)41-2)36-29(40)20-42-25-6-4-3-5-7-25/h3-7,12,17-19,23-24H,8-11,13-16H2,1-2H3,(H,39,43)(H2,36,37,38);3-8,13,18-19,21,23-24H,9-12,14-17,20H2,1-2H3,(H,36,40)(H2,33,34,35)
• InChIKey: KYUKZZZRMPVOSL-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 212.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.39
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide (CID 159280066) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide is COc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)COc1ccccc1.COc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide?

The InChIKey is KYUKZZZRMPVOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O2.C32H39N7O3/c1-40-13-15-41(16-14-40)23-8-10-24(11-9-23)42-18-25(28-29(36)37-19-38-30(28)42)21-5-12-26(27(17-21)44-2)39-31(43)20-3-6-22(7-4-20)32(33,34)35;1-37-14-16-38(17-15-37)23-9-11-24(12-10-23)39-19-26(30-31(33)34-21-35-32(30)39)22-8-13-27(28(18-22)41-2)36-29(40)20-42-25-6-4-3-5-7-25/h3-7,12,17-19,23-24H,8-11,13-16H2,1-2H3,(H,39,43)(H2,36,37,38);3-8,13,18-19,21,23-24H,9-12,14-17,20H2,1-2H3,(H,36,40)(H2,33,34,35).

What are the key properties of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 1177.39 g/mol, XLogP of 10.13, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-phenoxyacetamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 159280066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).