6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C20H19N5O2S — CID 52918629

IUPAC6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(NCc3ccc(C)o3)c2c1C=O
InChIInChI=1S/C20H19N5O2S/c1-3-16-15(11-26)17-18(22-9-13-7-6-12(2)27-13)24-20(25-19(17)23-16)28-14-5-4-8-21-10-14/h4-8,10-11H,3,9H2,1-2H3,(H2,22,23,24,25)
InChIKeyMACGIFGJBGOCQU-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.39
Rot. Bonds7

About 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 52918629) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
PubChem CID52918629
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(NCc3ccc(C)o3)c2c1C=O
InChIInChI=1S/C20H19N5O2S/c1-3-16-15(11-26)17-18(22-9-13-7-6-12(2)27-13)24-20(25-19(17)23-16)28-14-5-4-8-21-10-14/h4-8,10-11H,3,9H2,1-2H3,(H2,22,23,24,25)
InChIKeyMACGIFGJBGOCQU-UHFFFAOYSA-N
XLogP4.39
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.39
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 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 52918629) is 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is CCc1[nH]c2nc(Sc3cccnc3)nc(NCc3ccc(C)o3)c2c1C=O.
What is the InChIKey of 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is MACGIFGJBGOCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-16-15(11-26)17-18(22-9-13-7-6-12(2)27-13)24-20(25-19(17)23-16)28-14-5-4-8-21-10-14/h4-8,10-11H,3,9H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 393.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[(5-methylfuran-2-yl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 52918629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).