1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol

C50H70N12O6 — CID 123716301

About 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123716301) has the molecular formula C50H70N12O6 and a molecular weight of 935.19 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 123716301
• Molecular Formula: C50H70N12O6
• Molecular Weight: 935.19 g/mol
• Exact Mass: 934.55
• IUPAC Name: 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3cn(Cc4ccc(OCC(O)CNC)cc4-c4nc(N5CCN(C)C(C)C5)cc(N(C)C5CCOCC5)n4)cn3)cc(N(C)C3CCOCC3)n2)c1
• InChI: InChI=1S/C50H70N12O6/c1-34-28-62(17-16-58(34)4)48-25-47(60(6)38-14-20-66-21-15-38)56-50(57-48)43-23-42(68-32-40(64)27-52-3)11-10-36(43)29-61-30-45(53-33-61)44-24-46(59(5)37-12-18-65-19-13-37)55-49(54-44)35-8-7-9-41(22-35)67-31-39(63)26-51-2/h7-11,22-25,30,33-34,37-40,51-52,63-64H,12-21,26-29,31-32H2,1-6H3
• InChIKey: JCPIGHBCICRDFV-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 183.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.19
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol (CID 123716301) is 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cn(Cc4ccc(OCC(O)CNC)cc4-c4nc(N5CCN(C)C(C)C5)cc(N(C)C5CCOCC5)n4)cn3)cc(N(C)C3CCOCC3)n2)c1.

What is the InChIKey of 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is JCPIGHBCICRDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N12O6/c1-34-28-62(17-16-58(34)4)48-25-47(60(6)38-14-20-66-21-15-38)56-50(57-48)43-23-42(68-32-40(64)27-52-3)11-10-36(43)29-61-30-45(53-33-61)44-24-46(59(5)37-12-18-65-19-13-37)55-49(54-44)35-8-7-9-41(22-35)67-31-39(63)26-51-2/h7-11,22-25,30,33-34,37-40,51-52,63-64H,12-21,26-29,31-32H2,1-6H3.

What are the key properties of 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 935.19 g/mol, XLogP of 3.80, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,4-dimethylpiperazin-1-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]methyl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123716301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).