2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile

C58H55N11O3S2 — CID 143790384

About 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile

2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile (PubChem CID 143790384) has the molecular formula C58H55N11O3S2 and a molecular weight of 1018.29 g/mol. Its IUPAC name is 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile
• PubChem CID: 143790384
• Molecular Formula: C58H55N11O3S2
• Molecular Weight: 1018.29 g/mol
• Exact Mass: 1017.39
• IUPAC Name: 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile
• SMILES: CC(CCC(=O)c1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1)N(c1ccc(OCCN2CCCC2)cc1)c1nc(-c2cc3cc(C#N)ccc3s2)c2cc[nH]c2n1
• InChI: InChI=1S/C58H55N11O3S2/c1-37(69(43-11-15-45(16-12-43)72-31-29-68-26-4-5-27-68)58-64-54(47-21-23-61-56(47)66-58)52-34-40-32-38(36-59)7-18-49(40)73-52)6-17-48(70)39-8-19-50-41(33-39)35-51(74-50)53-46-20-22-60-55(46)65-57(63-53)62-42-9-13-44(14-10-42)71-30-28-67-24-2-3-25-67/h7-16,18-23,32-35,37H,2-6,17,24-31H2,1H3,(H,61,64,66)(H2,60,62,63,65)
• InChIKey: NJSUGGWSBLQPQQ-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 164.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.29
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile?

The IUPAC name of 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile (CID 143790384) is 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile.

What is the SMILES notation for 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile?

The canonical SMILES for 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile is CC(CCC(=O)c1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1)N(c1ccc(OCCN2CCCC2)cc1)c1nc(-c2cc3cc(C#N)ccc3s2)c2cc[nH]c2n1.

What is the InChIKey of 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile?

The InChIKey is NJSUGGWSBLQPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N11O3S2/c1-37(69(43-11-15-45(16-12-43)72-31-29-68-26-4-5-27-68)58-64-54(47-21-23-61-56(47)66-58)52-34-40-32-38(36-59)7-18-49(40)73-52)6-17-48(70)39-8-19-50-41(33-39)35-51(74-50)53-46-20-22-60-55(46)65-57(63-53)62-42-9-13-44(14-10-42)71-30-28-67-24-2-3-25-67/h7-16,18-23,32-35,37H,2-6,17,24-31H2,1H3,(H,61,64,66)(H2,60,62,63,65).

What are the key properties of 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile?

2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile has a molecular weight of 1018.29 g/mol, XLogP of 12.75, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[N-[5-oxo-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-yl]-4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 143790384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).