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

C22H23FN6OS — CID 161036681

IUPAC(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine
SMILESCCc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C22H23FN6OS/c1-3-10-5-13(23)8-15-17-19(14-6-12-4-11(14)7-16(12)24)26-21(27-20(17)25-18(10)15)31-22-29-28-9(2)30-22/h5,8,11-12,14,16H,3-4,6-7,24H2,1-2H3,(H,25,26,27)/t11-,12-,14?,16-/m1/s1
InChIKeyGEUNSXHRKAGPJA-NZQXWLTISA-N
MW438.53 g/mol
LogP4.50
Rot. Bonds4

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

(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 161036681) has the molecular formula C22H23FN6OS and a molecular weight of 438.53 g/mol. Its IUPAC name is (1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine
PubChem CID161036681
Molecular FormulaC22H23FN6OS
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC Name(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine
SMILESCCc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C22H23FN6OS/c1-3-10-5-13(23)8-15-17-19(14-6-12-4-11(14)7-16(12)24)26-21(27-20(17)25-18(10)15)31-22-29-28-9(2)30-22/h5,8,11-12,14,16H,3-4,6-7,24H2,1-2H3,(H,25,26,27)/t11-,12-,14?,16-/m1/s1
InChIKeyGEUNSXHRKAGPJA-NZQXWLTISA-N
XLogP4.50
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine (CID 161036681) is (1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine is CCc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of (1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is GEUNSXHRKAGPJA-NZQXWLTISA-N. The full InChI is InChI=1S/C22H23FN6OS/c1-3-10-5-13(23)8-15-17-19(14-6-12-4-11(14)7-16(12)24)26-21(27-20(17)25-18(10)15)31-22-29-28-9(2)30-22/h5,8,11-12,14,16H,3-4,6-7,24H2,1-2H3,(H,25,26,27)/t11-,12-,14?,16-/m1/s1.
What are the key properties of (1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine?
(1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 438.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-5-[8-ethyl-6-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 161036681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).