1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C24H21N5O2S — CID 118525061

About 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118525061) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 118525061
• Molecular Formula: C24H21N5O2S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.14
• IUPAC Name: 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4cccc5sccc45)cc23)C1
• InChI: InChI=1S/C24H21N5O2S/c1-2-22(30)29-10-8-17(14-29)28-24-19-13-16(27-23(19)25-15-26-24)5-4-11-31-20-6-3-7-21-18(20)9-12-32-21/h2-3,6-7,9,12-13,15,17H,1,8,10-11,14H2,(H2,25,26,27,28)
• InChIKey: GVTFXYXZZATAHL-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 118525061) is 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4cccc5sccc45)cc23)C1.

What is the InChIKey of 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is GVTFXYXZZATAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-2-22(30)29-10-8-17(14-29)28-24-19-13-16(27-23(19)25-15-26-24)5-4-11-31-20-6-3-7-21-18(20)9-12-32-21/h2-3,6-7,9,12-13,15,17H,1,8,10-11,14H2,(H2,25,26,27,28).

What are the key properties of 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 443.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118525061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).