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

C23H23N5O2S — CID 89193330

IUPAC5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)s1
InChIInChI=1S/C23H23N5O2S/c29-15-18-7-8-20(31-18)21-19-9-10-24-22(19)27-23(26-21)25-16-3-5-17(6-4-16)30-14-13-28-11-1-2-12-28/h3-10,15H,1-2,11-14H2,(H2,24,25,26,27)
InChIKeyDVPBQMOUNLJJRS-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.72
Rot. Bonds8

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

5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde (PubChem CID 89193330) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde
PubChem CID89193330
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)s1
InChIInChI=1S/C23H23N5O2S/c29-15-18-7-8-20(31-18)21-19-9-10-24-22(19)27-23(26-21)25-16-3-5-17(6-4-16)30-14-13-28-11-1-2-12-28/h3-10,15H,1-2,11-14H2,(H2,24,25,26,27)
InChIKeyDVPBQMOUNLJJRS-UHFFFAOYSA-N
XLogP4.72
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
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-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde (CID 89193330) is 5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)s1.
What is the InChIKey of 5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
The InChIKey is DVPBQMOUNLJJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-15-18-7-8-20(31-18)21-19-9-10-24-22(19)27-23(26-21)25-16-3-5-17(6-4-16)30-14-13-28-11-1-2-12-28/h3-10,15H,1-2,11-14H2,(H2,24,25,26,27).
What are the key properties of 5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde has a molecular weight of 433.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 89193330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).