N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine

C27H23N5S — CID 90948871

About N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine

N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 90948871) has the molecular formula C27H23N5S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 90948871
• Molecular Formula: C27H23N5S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.17
• IUPAC Name: N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: C(#C[C@H]1CCCN1)c1cc2c(Nc3ccc4c(ccn4Cc4ccccc4)c3)ncnc2s1
• InChI: InChI=1S/C27H23N5S/c1-2-5-19(6-3-1)17-32-14-12-20-15-22(9-11-25(20)32)31-26-24-16-23(33-27(24)30-18-29-26)10-8-21-7-4-13-28-21/h1-3,5-6,9,11-12,14-16,18,21,28H,4,7,13,17H2,(H,29,30,31)/t21-/m1/s1
• InChIKey: ZMPXTOSZJHXOCS-OAQYLSRUSA-N
• XLogP: 5.54
• TPSA: 54.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine (CID 90948871) is N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine is C(#C[C@H]1CCCN1)c1cc2c(Nc3ccc4c(ccn4Cc4ccccc4)c3)ncnc2s1.

What is the InChIKey of N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is ZMPXTOSZJHXOCS-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H23N5S/c1-2-5-19(6-3-1)17-32-14-12-20-15-22(9-11-25(20)32)31-26-24-16-23(33-27(24)30-18-29-26)10-8-21-7-4-13-28-21/h1-3,5-6,9,11-12,14-16,18,21,28H,4,7,13,17H2,(H,29,30,31)/t21-/m1/s1.

What are the key properties of N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?

N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 449.58 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90948871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).