5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde

C23H23N5O2S — CID 87603987

IUPAC5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2nc(Nc3ccc(OCCC4CCCN4)cc3)nc3[nH]ccc23)s1
InChIInChI=1S/C23H23N5O2S/c29-14-18-7-8-20(31-18)21-19-9-12-25-22(19)28-23(27-21)26-16-3-5-17(6-4-16)30-13-10-15-2-1-11-24-15/h3-9,12,14-15,24H,1-2,10-11,13H2,(H2,25,26,27,28)
InChIKeyITFFOBVKAINGJF-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.76
Rot. Bonds8

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

5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde (PubChem CID 87603987) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde
PubChem CID87603987
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2nc(Nc3ccc(OCCC4CCCN4)cc3)nc3[nH]ccc23)s1
InChIInChI=1S/C23H23N5O2S/c29-14-18-7-8-20(31-18)21-19-9-12-25-22(19)28-23(27-21)26-16-3-5-17(6-4-16)30-13-10-15-2-1-11-24-15/h3-9,12,14-15,24H,1-2,10-11,13H2,(H2,25,26,27,28)
InChIKeyITFFOBVKAINGJF-UHFFFAOYSA-N
XLogP4.76
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde (CID 87603987) is 5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2nc(Nc3ccc(OCCC4CCCN4)cc3)nc3[nH]ccc23)s1.
What is the InChIKey of 5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
The InChIKey is ITFFOBVKAINGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-14-18-7-8-20(31-18)21-19-9-12-25-22(19)28-23(27-21)26-16-3-5-17(6-4-16)30-13-10-15-2-1-11-24-15/h3-9,12,14-15,24H,1-2,10-11,13H2,(H2,25,26,27,28).
What are the key properties of 5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde has a molecular weight of 433.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 87603987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).