(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine

C24H23FN8OS2 — CID 159903442

IUPAC(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine
SMILESCCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H23FN8OS2/c1-3-11-4-13(25)6-15-18-20(28-19(11)15)29-24(30-21(18)33-9-12-5-14(33)7-16(12)26)36-17-8-27-23(35-17)22-32-31-10(2)34-22/h4,6,8,12,14,16H,3,5,7,9,26H2,1-2H3,(H,28,29,30)/t12-,14-,16-/m1/s1
InChIKeyMASOIKWSSZCATQ-XNRPHZJLSA-N
MW522.64 g/mol
LogP4.70
Rot. Bonds5

About (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine

(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine (PubChem CID 159903442) has the molecular formula C24H23FN8OS2 and a molecular weight of 522.64 g/mol. Its IUPAC name is (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine.

Molecular Properties

Compound Name(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine
PubChem CID159903442
Molecular FormulaC24H23FN8OS2
Molecular Weight522.64 g/mol
Exact Mass522.14
IUPAC Name(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine
SMILESCCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H23FN8OS2/c1-3-11-4-13(25)6-15-18-20(28-19(11)15)29-24(30-21(18)33-9-12-5-14(33)7-16(12)26)36-17-8-27-23(35-17)22-32-31-10(2)34-22/h4,6,8,12,14,16H,3,5,7,9,26H2,1-2H3,(H,28,29,30)/t12-,14-,16-/m1/s1
InChIKeyMASOIKWSSZCATQ-XNRPHZJLSA-N
XLogP4.70
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine?
The IUPAC name of (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine (CID 159903442) is (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine.
What is the SMILES notation for (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine?
The canonical SMILES for (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine is CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine?
The InChIKey is MASOIKWSSZCATQ-XNRPHZJLSA-N. The full InChI is InChI=1S/C24H23FN8OS2/c1-3-11-4-13(25)6-15-18-20(28-19(11)15)29-24(30-21(18)33-9-12-5-14(33)7-16(12)26)36-17-8-27-23(35-17)22-32-31-10(2)34-22/h4,6,8,12,14,16H,3,5,7,9,26H2,1-2H3,(H,28,29,30)/t12-,14-,16-/m1/s1.
What are the key properties of (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine?
(1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine has a molecular weight of 522.64 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-2-[8-ethyl-6-fluoro-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine is sourced from PubChem (CID 159903442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).