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

C20H21FN8OS — CID 90066315

IUPAC4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C20H21FN8OS/c1-8-27-28-20(30-8)31-19-25-17-15(12-4-10(21)5-14(23-2)16(12)24-17)18(26-19)29-7-9-3-11(29)6-13(9)22/h4-5,9,11,13,23H,3,6-7,22H2,1-2H3,(H,24,25,26)/t9-,11-,13-/m1/s1
InChIKeyXPPHYLGRZZQOTK-IRUJWGPZSA-N
MW440.51 g/mol
LogP3.06
Rot. Bonds4

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

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066315) has the molecular formula C20H21FN8OS and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID90066315
Molecular FormulaC20H21FN8OS
Molecular Weight440.51 g/mol
Exact Mass440.15
IUPAC Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C20H21FN8OS/c1-8-27-28-20(30-8)31-19-25-17-15(12-4-10(21)5-14(23-2)16(12)24-17)18(26-19)29-7-9-3-11(29)6-13(9)22/h4-5,9,11,13,23H,3,6-7,22H2,1-2H3,(H,24,25,26)/t9-,11-,13-/m1/s1
InChIKeyXPPHYLGRZZQOTK-IRUJWGPZSA-N
XLogP3.06
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 90066315) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Sc3nnc(C)o3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is XPPHYLGRZZQOTK-IRUJWGPZSA-N. The full InChI is InChI=1S/C20H21FN8OS/c1-8-27-28-20(30-8)31-19-25-17-15(12-4-10(21)5-14(23-2)16(12)24-17)18(26-19)29-7-9-3-11(29)6-13(9)22/h4-5,9,11,13,23H,3,6-7,22H2,1-2H3,(H,24,25,26)/t9-,11-,13-/m1/s1.
What are the key properties of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 440.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).