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

C31H33N5O2S — CID 68858698

IUPAC5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one
SMILESCC(=O)CCCc1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C31H33N5O2S/c1-21(37)5-4-6-22-7-12-27-23(19-22)20-28(39-27)29-26-13-14-32-30(26)35-31(34-29)33-24-8-10-25(11-9-24)38-18-17-36-15-2-3-16-36/h7-14,19-20H,2-6,15-18H2,1H3,(H2,32,33,34,35)
InChIKeyDIZOULNKZOOTBV-UHFFFAOYSA-N
MW539.71 g/mol
LogP6.97
Rot. Bonds11

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

5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one (PubChem CID 68858698) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one.

Molecular Properties

Compound Name5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one
PubChem CID68858698
Molecular FormulaC31H33N5O2S
Molecular Weight539.71 g/mol
Exact Mass539.24
IUPAC Name5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one
SMILESCC(=O)CCCc1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C31H33N5O2S/c1-21(37)5-4-6-22-7-12-27-23(19-22)20-28(39-27)29-26-13-14-32-30(26)35-31(34-29)33-24-8-10-25(11-9-24)38-18-17-36-15-2-3-16-36/h7-14,19-20H,2-6,15-18H2,1H3,(H2,32,33,34,35)
InChIKeyDIZOULNKZOOTBV-UHFFFAOYSA-N
XLogP6.97
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one?
The IUPAC name of 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one (CID 68858698) is 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one.
What is the SMILES notation for 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one?
The canonical SMILES for 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one is CC(=O)CCCc1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1.
What is the InChIKey of 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one?
The InChIKey is DIZOULNKZOOTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-21(37)5-4-6-22-7-12-27-23(19-22)20-28(39-27)29-26-13-14-32-30(26)35-31(34-29)33-24-8-10-25(11-9-24)38-18-17-36-15-2-3-16-36/h7-14,19-20H,2-6,15-18H2,1H3,(H2,32,33,34,35).
What are the key properties of 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one?
5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one has a molecular weight of 539.71 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-2-one is sourced from PubChem (CID 68858698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).