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

C31H33N5O2S — CID 25261853

IUPAC1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C31H33N5O2S/c1-2-3-6-26(37)21-7-12-27-22(19-21)20-28(39-27)29-25-13-14-32-30(25)35-31(34-29)33-23-8-10-24(11-9-23)38-18-17-36-15-4-5-16-36/h7-14,19-20H,2-6,15-18H2,1H3,(H2,32,33,34,35)
InChIKeyVRGASSFRIQVURJ-UHFFFAOYSA-N
MW539.71 g/mol
LogP7.43
Rot. Bonds11

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

1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one (PubChem CID 25261853) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one.

Molecular Properties

Compound Name1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one
PubChem CID25261853
Molecular FormulaC31H33N5O2S
Molecular Weight539.71 g/mol
Exact Mass539.24
IUPAC Name1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C31H33N5O2S/c1-2-3-6-26(37)21-7-12-27-22(19-21)20-28(39-27)29-25-13-14-32-30(25)35-31(34-29)33-23-8-10-24(11-9-23)38-18-17-36-15-4-5-16-36/h7-14,19-20H,2-6,15-18H2,1H3,(H2,32,33,34,35)
InChIKeyVRGASSFRIQVURJ-UHFFFAOYSA-N
XLogP7.43
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 ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one?
The IUPAC name of 1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one (CID 25261853) is 1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one.
What is the SMILES notation for 1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one?
The canonical SMILES for 1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one is CCCCC(=O)c1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1.
What is the InChIKey of 1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one?
The InChIKey is VRGASSFRIQVURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-2-3-6-26(37)21-7-12-27-22(19-21)20-28(39-27)29-25-13-14-32-30(25)35-31(34-29)33-23-8-10-24(11-9-23)38-18-17-36-15-4-5-16-36/h7-14,19-20H,2-6,15-18H2,1H3,(H2,32,33,34,35).
What are the key properties of 1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one?
1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one has a molecular weight of 539.71 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one is sourced from PubChem (CID 25261853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).