5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine

C17H25BrN4OS — CID 118448364

IUPAC5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCC(C)Nc1ncc2c(Br)cn(C3CCC(OS)CC3)c2n1
InChIInChI=1S/C17H25BrN4OS/c1-3-4-11(2)20-17-19-9-14-15(18)10-22(16(14)21-17)12-5-7-13(23-24)8-6-12/h9-13,24H,3-8H2,1-2H3,(H,19,20,21)
InChIKeyKSSQIGWQKSLGSA-UHFFFAOYSA-N
MW413.39 g/mol
LogP5.14
Rot. Bonds6

About 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine

5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118448364) has the molecular formula C17H25BrN4OS and a molecular weight of 413.39 g/mol. Its IUPAC name is 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID118448364
Molecular FormulaC17H25BrN4OS
Molecular Weight413.39 g/mol
Exact Mass412.09
IUPAC Name5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCC(C)Nc1ncc2c(Br)cn(C3CCC(OS)CC3)c2n1
InChIInChI=1S/C17H25BrN4OS/c1-3-4-11(2)20-17-19-9-14-15(18)10-22(16(14)21-17)12-5-7-13(23-24)8-6-12/h9-13,24H,3-8H2,1-2H3,(H,19,20,21)
InChIKeyKSSQIGWQKSLGSA-UHFFFAOYSA-N
XLogP5.14
TPSA51.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 118448364) is 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine is CCCC(C)Nc1ncc2c(Br)cn(C3CCC(OS)CC3)c2n1.
What is the InChIKey of 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KSSQIGWQKSLGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4OS/c1-3-4-11(2)20-17-19-9-14-15(18)10-22(16(14)21-17)12-5-7-13(23-24)8-6-12/h9-13,24H,3-8H2,1-2H3,(H,19,20,21).
What are the key properties of 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine?
5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 413.39 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-pentan-2-yl-7-(4-sulfanyloxycyclohexyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118448364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).