N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine

C27H26N6OS — CID 70693305

About N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine

N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 70693305) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 70693305
• Molecular Formula: C27H26N6OS
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
• SMILES: Cc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1
• InChI: InChI=1S/C27H26N6OS/c1-19-6-8-20(9-7-19)17-33-18-21(22-4-2-3-5-24(22)33)16-28-31-27-29-23-10-15-35-25(23)26(30-27)32-11-13-34-14-12-32/h2-10,15-16,18H,11-14,17H2,1H3,(H,29,30,31)/b28-16+
• InChIKey: ICIKDUZNAHFGKF-LQKURTRISA-N
• XLogP: 5.29
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?

The IUPAC name of N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (CID 70693305) is N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?

The canonical SMILES for N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is Cc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1.

What is the InChIKey of N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?

The InChIKey is ICIKDUZNAHFGKF-LQKURTRISA-N. The full InChI is InChI=1S/C27H26N6OS/c1-19-6-8-20(9-7-19)17-33-18-21(22-4-2-3-5-24(22)33)16-28-31-27-29-23-10-15-35-25(23)26(30-27)32-11-13-34-14-12-32/h2-10,15-16,18H,11-14,17H2,1H3,(H,29,30,31)/b28-16+.

What are the key properties of N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?

N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 482.61 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 70693305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).