2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine

C56H78N14 — CID 148744258

About 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine

2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine (PubChem CID 148744258) has the molecular formula C56H78N14 and a molecular weight of 947.34 g/mol. Its IUPAC name is 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
• PubChem CID: 148744258
• Molecular Formula: C56H78N14
• Molecular Weight: 947.34 g/mol
• Exact Mass: 946.65
• IUPAC Name: 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
• SMILES: CCCCCCCc1ccc(NC2=CC(N(C)CC3CN(c4ccccn4)CCN3c3nc(Nc4ccc(CCCCCC)cc4)cc(N(C)C)n3)N(C)C(N3CCN(c4ccccn4)CC3)=N2)cc1
• InChI: InChI=1S/C56H78N14/c1-7-9-11-13-15-21-45-26-30-47(31-27-45)60-50-41-54(66(6)56(62-50)68-36-34-67(35-37-68)51-22-16-18-32-57-51)65(5)42-48-43-69(52-23-17-19-33-58-52)38-39-70(48)55-61-49(40-53(63-55)64(3)4)59-46-28-24-44(25-29-46)20-14-12-10-8-2/h16-19,22-33,40-41,48,54,60H,7-15,20-21,34-39,42-43H2,1-6H3,(H,59,61,63)
• InChIKey: ODLDYIWCZRCWCF-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 110.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.34
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?

The IUPAC name of 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine (CID 148744258) is 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine.

What is the SMILES notation for 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?

The canonical SMILES for 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine is CCCCCCCc1ccc(NC2=CC(N(C)CC3CN(c4ccccn4)CCN3c3nc(Nc4ccc(CCCCCC)cc4)cc(N(C)C)n3)N(C)C(N3CCN(c4ccccn4)CC3)=N2)cc1.

What is the InChIKey of 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?

The InChIKey is ODLDYIWCZRCWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N14/c1-7-9-11-13-15-21-45-26-30-47(31-27-45)60-50-41-54(66(6)56(62-50)68-36-34-67(35-37-68)51-22-16-18-32-57-51)65(5)42-48-43-69(52-23-17-19-33-58-52)38-39-70(48)55-61-49(40-53(63-55)64(3)4)59-46-28-24-44(25-29-46)20-14-12-10-8-2/h16-19,22-33,40-41,48,54,60H,7-15,20-21,34-39,42-43H2,1-6H3,(H,59,61,63).

What are the key properties of 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine?

2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 947.34 g/mol, XLogP of 9.74, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[6-(4-heptylanilino)-3-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-4H-pyrimidin-4-yl]-methylamino]methyl]-4-pyridin-2-ylpiperazin-1-yl]-6-N-(4-hexylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 148744258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).