1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C43H44N10O3S2 — CID 145417446

About 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 145417446) has the molecular formula C43H44N10O3S2 and a molecular weight of 813.03 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 145417446
• Molecular Formula: C43H44N10O3S2
• Molecular Weight: 813.03 g/mol
• Exact Mass: 812.30
• IUPAC Name: 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2cc(C3Cc4cc(CC5CC(n6cc(-c7cc8cc(C)cc(OC)c8s7)c7c(N)ncnc76)CN5)cc(OC)c4S3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C43H44N10O3S2/c1-5-35(54)51-7-6-27(17-51)52-18-29(36-40(44)47-20-49-42(36)52)34-14-25-10-23(12-32(56-4)39(25)58-34)11-26-15-28(16-46-26)53-19-30(37-41(45)48-21-50-43(37)53)33-13-24-8-22(2)9-31(55-3)38(24)57-33/h5,8-10,12-13,18-21,26-28,34,46H,1,6-7,11,14-17H2,2-4H3,(H2,44,47,49)(H2,45,48,50)
• InChIKey: ZAWOJQAZOSKFDL-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 164.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.03
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 145417446) is 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cc(C3Cc4cc(CC5CC(n6cc(-c7cc8cc(C)cc(OC)c8s7)c7c(N)ncnc76)CN5)cc(OC)c4S3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ZAWOJQAZOSKFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N10O3S2/c1-5-35(54)51-7-6-27(17-51)52-18-29(36-40(44)47-20-49-42(36)52)34-14-25-10-23(12-32(56-4)39(25)58-34)11-26-15-28(16-46-26)53-19-30(37-41(45)48-21-50-43(37)53)33-13-24-8-22(2)9-31(55-3)38(24)57-33/h5,8-10,12-13,18-21,26-28,34,46H,1,6-7,11,14-17H2,2-4H3,(H2,44,47,49)(H2,45,48,50).

What are the key properties of 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 813.03 g/mol, XLogP of 7.04, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-[5-[[4-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl]methyl]-7-methoxy-2,3-dihydro-1-benzothiophen-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145417446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).