N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

C50H45N11O3S2 — CID 146424648

About N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 146424648) has the molecular formula C50H45N11O3S2 and a molecular weight of 912.12 g/mol. Its IUPAC name is N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 146424648
• Molecular Formula: C50H45N11O3S2
• Molecular Weight: 912.12 g/mol
• Exact Mass: 911.31
• IUPAC Name: N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
• SMILES: COCCNc1nc(-c2nccn2CCOCCNc2nc(-c3nccn3C)nc3sc(-c4cccc(OC)c4)c(-c4ccccc4)c23)nc2sc(-c3ccccc3)c(-c3ccccn3)c12
• InChI: InChI=1S/C50H45N11O3S2/c1-60-25-21-54-47(60)45-56-43(39-37(32-13-6-4-7-14-32)42(66-49(39)58-45)34-17-12-18-35(31-34)63-3)53-24-29-64-30-27-61-26-22-55-48(61)46-57-44(52-23-28-62-2)40-38(36-19-10-11-20-51-36)41(65-50(40)59-46)33-15-8-5-9-16-33/h4-22,25-26,31H,23-24,27-30H2,1-3H3,(H,52,57,59)(H,53,56,58)
• InChIKey: DDPYOHCBPIZEPN-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 151.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.12
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 146424648) is N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is COCCNc1nc(-c2nccn2CCOCCNc2nc(-c3nccn3C)nc3sc(-c4cccc(OC)c4)c(-c4ccccc4)c23)nc2sc(-c3ccccc3)c(-c3ccccn3)c12.

What is the InChIKey of N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?

The InChIKey is DDPYOHCBPIZEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N11O3S2/c1-60-25-21-54-47(60)45-56-43(39-37(32-13-6-4-7-14-32)42(66-49(39)58-45)34-17-12-18-35(31-34)63-3)53-24-29-64-30-27-61-26-22-55-48(61)46-57-44(52-23-28-62-2)40-38(36-19-10-11-20-51-36)41(65-50(40)59-46)33-15-8-5-9-16-33/h4-22,25-26,31H,23-24,27-30H2,1-3H3,(H,52,57,59)(H,53,56,58).

What are the key properties of N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?

N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 912.12 g/mol, XLogP of 10.22, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-(2-methoxyethylamino)-6-phenyl-5-pyridin-2-ylthieno[2,3-d]pyrimidin-2-yl]imidazol-1-yl]ethoxy]ethyl]-6-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146424648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).