1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

C19H19BrN6OS — CID 122659100

IUPAC1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CCC(N)C3)c2c1Br
InChIInChI=1S/C19H19BrN6OS/c1-2-12-16(20)15-17(23-12)24-19(25-18(15)26-5-3-10(21)9-26)28-11-7-14-13(22-8-11)4-6-27-14/h4,6-8,10H,2-3,5,9,21H2,1H3,(H,23,24,25)
InChIKeyTWSBKEYNYAMBID-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.11
Rot. Bonds4

About 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 122659100) has the molecular formula C19H19BrN6OS and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID122659100
Molecular FormulaC19H19BrN6OS
Molecular Weight459.37 g/mol
Exact Mass458.05
IUPAC Name1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CCC(N)C3)c2c1Br
InChIInChI=1S/C19H19BrN6OS/c1-2-12-16(20)15-17(23-12)24-19(25-18(15)26-5-3-10(21)9-26)28-11-7-14-13(22-8-11)4-6-27-14/h4,6-8,10H,2-3,5,9,21H2,1H3,(H,23,24,25)
InChIKeyTWSBKEYNYAMBID-UHFFFAOYSA-N
XLogP4.11
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (CID 122659100) is 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is CCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CCC(N)C3)c2c1Br.
What is the InChIKey of 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is TWSBKEYNYAMBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6OS/c1-2-12-16(20)15-17(23-12)24-19(25-18(15)26-5-3-10(21)9-26)28-11-7-14-13(22-8-11)4-6-27-14/h4,6-8,10H,2-3,5,9,21H2,1H3,(H,23,24,25).
What are the key properties of 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine has a molecular weight of 459.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 122659100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).