1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine

C46H60N12S2 — CID 156555121

About 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine

1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine (PubChem CID 156555121) has the molecular formula C46H60N12S2 and a molecular weight of 845.20 g/mol. Its IUPAC name is 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine
• PubChem CID: 156555121
• Molecular Formula: C46H60N12S2
• Molecular Weight: 845.20 g/mol
• Exact Mass: 844.45
• IUPAC Name: 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine
• SMILES: Cc1nc(N2CCC(NC(CCc3ccncc3)C3CN(c4nc(N5CCC(NCCCc6ccncc6)CC5)c5scc(C)c5n4)CCN3C)CC2)c2scc(C)c2n1
• InChI: InChI=1S/C46H60N12S2/c1-31-29-59-42-40(31)50-33(3)51-44(42)56-24-15-37(16-25-56)52-38(8-7-35-11-20-48-21-12-35)39-28-58(27-26-55(39)4)46-53-41-32(2)30-60-43(41)45(54-46)57-22-13-36(14-23-57)49-17-5-6-34-9-18-47-19-10-34/h9-12,18-21,29-30,36-39,49,52H,5-8,13-17,22-28H2,1-4H3
• InChIKey: ANHSYVSIWRUDIO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 114.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.20
LogP ≤ 5	6.98
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 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine?

The IUPAC name of 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine (CID 156555121) is 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine.

What is the SMILES notation for 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine?

The canonical SMILES for 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine is Cc1nc(N2CCC(NC(CCc3ccncc3)C3CN(c4nc(N5CCC(NCCCc6ccncc6)CC5)c5scc(C)c5n4)CCN3C)CC2)c2scc(C)c2n1.

What is the InChIKey of 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine?

The InChIKey is ANHSYVSIWRUDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N12S2/c1-31-29-59-42-40(31)50-33(3)51-44(42)56-24-15-37(16-25-56)52-38(8-7-35-11-20-48-21-12-35)39-28-58(27-26-55(39)4)46-53-41-32(2)30-60-43(41)45(54-46)57-22-13-36(14-23-57)49-17-5-6-34-9-18-47-19-10-34/h9-12,18-21,29-30,36-39,49,52H,5-8,13-17,22-28H2,1-4H3.

What are the key properties of 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine?

1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine has a molecular weight of 845.20 g/mol, XLogP of 6.98, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine is sourced from PubChem (CID 156555121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).