4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C30H26N8O4S2 — CID 126563148

IUPAC4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCCOc1nc(Sc2cccnc2)nc2[nH]c(C(C)Oc3nc(Sc4cccnc4)nc4[nH]c(CC)c(C=O)c34)c(C=O)c12
InChIInChI=1S/C30H26N8O4S2/c1-4-21-19(14-39)22-25(33-21)35-30(44-18-9-7-11-32-13-18)38-28(22)42-16(3)24-20(15-40)23-26(34-24)36-29(37-27(23)41-5-2)43-17-8-6-10-31-12-17/h6-16H,4-5H2,1-3H3,(H,33,35,38)(H,34,36,37)
InChIKeyVEUFQENGAOJOHJ-UHFFFAOYSA-N
MW626.72 g/mol
LogP6.05
Rot. Bonds12

About 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 126563148) has the molecular formula C30H26N8O4S2 and a molecular weight of 626.72 g/mol. Its IUPAC name is 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
PubChem CID126563148
Molecular FormulaC30H26N8O4S2
Molecular Weight626.72 g/mol
Exact Mass626.15
IUPAC Name4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCCOc1nc(Sc2cccnc2)nc2[nH]c(C(C)Oc3nc(Sc4cccnc4)nc4[nH]c(CC)c(C=O)c34)c(C=O)c12
InChIInChI=1S/C30H26N8O4S2/c1-4-21-19(14-39)22-25(33-21)35-30(44-18-9-7-11-32-13-18)38-28(22)42-16(3)24-20(15-40)23-26(34-24)36-29(37-27(23)41-5-2)43-17-8-6-10-31-12-17/h6-16H,4-5H2,1-3H3,(H,33,35,38)(H,34,36,37)
InChIKeyVEUFQENGAOJOHJ-UHFFFAOYSA-N
XLogP6.05
TPSA161.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 126563148) is 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is CCOc1nc(Sc2cccnc2)nc2[nH]c(C(C)Oc3nc(Sc4cccnc4)nc4[nH]c(CC)c(C=O)c34)c(C=O)c12.
What is the InChIKey of 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is VEUFQENGAOJOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O4S2/c1-4-21-19(14-39)22-25(33-21)35-30(44-18-9-7-11-32-13-18)38-28(22)42-16(3)24-20(15-40)23-26(34-24)36-29(37-27(23)41-5-2)43-17-8-6-10-31-12-17/h6-16H,4-5H2,1-3H3,(H,33,35,38)(H,34,36,37).
What are the key properties of 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 626.72 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethoxy-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 126563148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).