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

C27H24N6OS — CID 68858735

IUPAC2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C27H24N6OS/c28-17-18-3-8-23-19(15-18)16-24(35-23)25-22-9-10-29-26(22)32-27(31-25)30-20-4-6-21(7-5-20)34-14-13-33-11-1-2-12-33/h3-10,15-16H,1-2,11-14H2,(H2,29,30,31,32)
InChIKeyYMMGJXDBHXXAIX-UHFFFAOYSA-N
MW480.60 g/mol
LogP5.93
Rot. Bonds7

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

2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile (PubChem CID 68858735) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is 2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile
PubChem CID68858735
Molecular FormulaC27H24N6OS
Molecular Weight480.60 g/mol
Exact Mass480.17
IUPAC Name2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C27H24N6OS/c28-17-18-3-8-23-19(15-18)16-24(35-23)25-22-9-10-29-26(22)32-27(31-25)30-20-4-6-21(7-5-20)34-14-13-33-11-1-2-12-33/h3-10,15-16H,1-2,11-14H2,(H2,29,30,31,32)
InChIKeyYMMGJXDBHXXAIX-UHFFFAOYSA-N
XLogP5.93
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile?
The IUPAC name of 2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile (CID 68858735) is 2-[2-[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-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile is N#Cc1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1.
What is the InChIKey of 2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile?
The InChIKey is YMMGJXDBHXXAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS/c28-17-18-3-8-23-19(15-18)16-24(35-23)25-22-9-10-29-26(22)32-27(31-25)30-20-4-6-21(7-5-20)34-14-13-33-11-1-2-12-33/h3-10,15-16H,1-2,11-14H2,(H2,29,30,31,32).
What are the key properties of 2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile?
2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile has a molecular weight of 480.60 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 68858735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).