6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine

C20H19BrN6OS — CID 89460586

IUPAC6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine
SMILESCCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CC4CNC4C3)c2c1Br
InChIInChI=1S/C20H19BrN6OS/c1-2-12-17(21)16-18(24-12)25-20(26-19(16)27-8-10-6-22-14(10)9-27)29-11-5-15-13(23-7-11)3-4-28-15/h3-5,7,10,14,22H,2,6,8-9H2,1H3,(H,24,25,26)
InChIKeyJWJUEMSHHZZRNS-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.98
Rot. Bonds4

About 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine

6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine (PubChem CID 89460586) has the molecular formula C20H19BrN6OS and a molecular weight of 471.38 g/mol. Its IUPAC name is 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine.

Molecular Properties

Compound Name6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine
PubChem CID89460586
Molecular FormulaC20H19BrN6OS
Molecular Weight471.38 g/mol
Exact Mass470.05
IUPAC Name6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine
SMILESCCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CC4CNC4C3)c2c1Br
InChIInChI=1S/C20H19BrN6OS/c1-2-12-17(21)16-18(24-12)25-20(26-19(16)27-8-10-6-22-14(10)9-27)29-11-5-15-13(23-7-11)3-4-28-15/h3-5,7,10,14,22H,2,6,8-9H2,1H3,(H,24,25,26)
InChIKeyJWJUEMSHHZZRNS-UHFFFAOYSA-N
XLogP3.98
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine?
The IUPAC name of 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine (CID 89460586) is 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine.
What is the SMILES notation for 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine?
The canonical SMILES for 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine is CCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CC4CNC4C3)c2c1Br.
What is the InChIKey of 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine?
The InChIKey is JWJUEMSHHZZRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6OS/c1-2-12-17(21)16-18(24-12)25-20(26-19(16)27-8-10-6-22-14(10)9-27)29-11-5-15-13(23-7-11)3-4-28-15/h3-5,7,10,14,22H,2,6,8-9H2,1H3,(H,24,25,26).
What are the key properties of 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine?
6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine has a molecular weight of 471.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine is sourced from PubChem (CID 89460586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).