[5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

C29H27N7O3S2 — CID 56680622

About [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

[5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 56680622) has the molecular formula C29H27N7O3S2 and a molecular weight of 585.72 g/mol. Its IUPAC name is [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• PubChem CID: 56680622
• Molecular Formula: C29H27N7O3S2
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.16
• IUPAC Name: [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
• SMILES: O=C(OC1CNC(C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cscn5)c4)c3s2)C1)N1CCOCC1
• InChI: InChI=1S/C29H27N7O3S2/c37-29(35-7-9-38-10-8-35)39-23-12-20(30-14-23)1-3-24-13-25-27(41-24)28(32-17-31-25)34-21-2-4-26-19(11-21)5-6-36(26)15-22-16-40-18-33-22/h2,4-6,11,13,16-18,20,23,30H,7-10,12,14-15H2,(H,31,32,34)
• InChIKey: OMQOMUUJUACRFX-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The IUPAC name of [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 56680622) is [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

What is the SMILES notation for [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The canonical SMILES for [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is O=C(OC1CNC(C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5cscn5)c4)c3s2)C1)N1CCOCC1.

What is the InChIKey of [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

The InChIKey is OMQOMUUJUACRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3S2/c37-29(35-7-9-38-10-8-35)39-23-12-20(30-14-23)1-3-24-13-25-27(41-24)28(32-17-31-25)34-21-2-4-26-19(11-21)5-6-36(26)15-22-16-40-18-33-22/h2,4-6,11,13,16-18,20,23,30H,7-10,12,14-15H2,(H,31,32,34).

What are the key properties of [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?

[5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 585.72 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)indol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 56680622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).