N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine

C53H48N10O2S2 — CID 142506316

About N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine

N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 142506316) has the molecular formula C53H48N10O2S2 and a molecular weight of 921.17 g/mol. Its IUPAC name is N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 142506316
• Molecular Formula: C53H48N10O2S2
• Molecular Weight: 921.17 g/mol
• Exact Mass: 920.34
• IUPAC Name: N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine
• SMILES: COCC(CCn1ccnc1-c1nc(NCCOC2CC2)c2c(-c3ccccc3)c(-c3ccccc3)sc2n1)Nc1nc(-c2nccn2C)nc2sc(-c3ccccc3)c(-c3ccccc3)c12
• InChI: InChI=1S/C53H48N10O2S2/c1-62-30-26-55-50(62)48-59-47(43-41(35-17-9-4-10-18-35)45(67-53(43)60-48)37-21-13-6-14-22-37)57-38(33-64-2)25-29-63-31-27-56-51(63)49-58-46(54-28-32-65-39-23-24-39)42-40(34-15-7-3-8-16-34)44(66-52(42)61-49)36-19-11-5-12-20-36/h3-22,26-27,30-31,38-39H,23-25,28-29,32-33H2,1-2H3,(H,54,58,61)(H,57,59,60)
• InChIKey: UJGXKUNKSJCRDS-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.17
LogP ≤ 5	11.74
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 N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine (CID 142506316) is N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine is COCC(CCn1ccnc1-c1nc(NCCOC2CC2)c2c(-c3ccccc3)c(-c3ccccc3)sc2n1)Nc1nc(-c2nccn2C)nc2sc(-c3ccccc3)c(-c3ccccc3)c12.

What is the InChIKey of N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?

The InChIKey is UJGXKUNKSJCRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N10O2S2/c1-62-30-26-55-50(62)48-59-47(43-41(35-17-9-4-10-18-35)45(67-53(43)60-48)37-21-13-6-14-22-37)57-38(33-64-2)25-29-63-31-27-56-51(63)49-58-46(54-28-32-65-39-23-24-39)42-40(34-15-7-3-8-16-34)44(66-52(42)61-49)36-19-11-5-12-20-36/h3-22,26-27,30-31,38-39H,23-25,28-29,32-33H2,1-2H3,(H,54,58,61)(H,57,59,60).

What are the key properties of N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?

N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 921.17 g/mol, XLogP of 11.74, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclopropyloxyethyl)-2-[1-[4-methoxy-3-[[2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-yl]amino]butyl]imidazol-2-yl]-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142506316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).