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

C24H23FN8OS2 — CID 118350062

IUPAC4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H23FN8OS2/c1-9-32-33-22(34-9)23-28-8-17(35-23)36-24-30-20(13-4-11-3-10(13)5-15(11)26)18-14-6-12(25)7-16(27-2)19(14)29-21(18)31-24/h6-8,10-11,13,15,27H,3-5,26H2,1-2H3,(H,29,30,31)/t10-,11-,13?,15-/m1/s1
InChIKeyVBKYMEOBOKKYQS-GXWQGBODSA-N
MW522.64 g/mol
LogP5.10
Rot. Bonds5

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

4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 118350062) has the molecular formula C24H23FN8OS2 and a molecular weight of 522.64 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID118350062
Molecular FormulaC24H23FN8OS2
Molecular Weight522.64 g/mol
Exact Mass522.14
IUPAC Name4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4nnc(C)o4)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H23FN8OS2/c1-9-32-33-22(34-9)23-28-8-17(35-23)36-24-30-20(13-4-11-3-10(13)5-15(11)26)18-14-6-12(25)7-16(27-2)19(14)29-21(18)31-24/h6-8,10-11,13,15,27H,3-5,26H2,1-2H3,(H,29,30,31)/t10-,11-,13?,15-/m1/s1
InChIKeyVBKYMEOBOKKYQS-GXWQGBODSA-N
XLogP5.10
TPSA131.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-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-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 118350062) is 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(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 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is VBKYMEOBOKKYQS-GXWQGBODSA-N. The full InChI is InChI=1S/C24H23FN8OS2/c1-9-32-33-22(34-9)23-28-8-17(35-23)36-24-30-20(13-4-11-3-10(13)5-15(11)26)18-14-6-12(25)7-16(27-2)19(14)29-21(18)31-24/h6-8,10-11,13,15,27H,3-5,26H2,1-2H3,(H,29,30,31)/t10-,11-,13?,15-/m1/s1.
What are the key properties of 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 522.64 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 118350062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).