(1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine

C25H24FN7OS2 — CID 158622961

IUPAC(1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine
SMILESCCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C25H24FN7OS2/c1-3-11-5-14(26)8-16-19-21(15-6-13-4-12(15)7-17(13)27)30-25(31-22(19)29-20(11)16)36-18-9-28-24(35-18)23-33-32-10(2)34-23/h5,8-9,12-13,15,17H,3-4,6-7,27H2,1-2H3,(H,29,30,31)/t12-,13-,15?,17-/m1/s1
InChIKeyUXPRLQGPQZFKCD-BPBCKMDWSA-N
MW521.65 g/mol
LogP5.62
Rot. Bonds5

About (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine

(1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine (PubChem CID 158622961) has the molecular formula C25H24FN7OS2 and a molecular weight of 521.65 g/mol. Its IUPAC name is (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine
PubChem CID158622961
Molecular FormulaC25H24FN7OS2
Molecular Weight521.65 g/mol
Exact Mass521.15
IUPAC Name(1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine
SMILESCCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C25H24FN7OS2/c1-3-11-5-14(26)8-16-19-21(15-6-13-4-12(15)7-17(13)27)30-25(31-22(19)29-20(11)16)36-18-9-28-24(35-18)23-33-32-10(2)34-23/h5,8-9,12-13,15,17H,3-4,6-7,27H2,1-2H3,(H,29,30,31)/t12-,13-,15?,17-/m1/s1
InChIKeyUXPRLQGPQZFKCD-BPBCKMDWSA-N
XLogP5.62
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,2R,4R)-5-[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]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-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-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-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine (CID 158622961) is (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine is CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)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-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-4-yl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is UXPRLQGPQZFKCD-BPBCKMDWSA-N. The full InChI is InChI=1S/C25H24FN7OS2/c1-3-11-5-14(26)8-16-19-21(15-6-13-4-12(15)7-17(13)27)30-25(31-22(19)29-20(11)16)36-18-9-28-24(35-18)23-33-32-10(2)34-23/h5,8-9,12-13,15,17H,3-4,6-7,27H2,1-2H3,(H,29,30,31)/t12-,13-,15?,17-/m1/s1.
What are the key properties of (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine?
(1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 521.65 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-5-[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]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 158622961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).