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

C23H22FN9OS2 — CID 90066341

IUPAC4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nnc(-c4ncc(C)o4)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C23H22FN9OS2/c1-9-7-27-20(34-9)21-31-32-23(35-21)36-22-29-18-16(13-4-11(24)5-15(26-2)17(13)28-18)19(30-22)33-8-10-3-12(33)6-14(10)25/h4-5,7,10,12,14,26H,3,6,8,25H2,1-2H3,(H,28,29,30)/t10-,12-,14-/m1/s1
InChIKeyVJRXSTPEVNMQLH-MPKXVKKWSA-N
MW523.62 g/mol
LogP4.18
Rot. Bonds5

About 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066341) has the molecular formula C23H22FN9OS2 and a molecular weight of 523.62 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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID90066341
Molecular FormulaC23H22FN9OS2
Molecular Weight523.62 g/mol
Exact Mass523.14
IUPAC Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nnc(-c4ncc(C)o4)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C23H22FN9OS2/c1-9-7-27-20(34-9)21-31-32-23(35-21)36-22-29-18-16(13-4-11(24)5-15(26-2)17(13)28-18)19(30-22)33-8-10-3-12(33)6-14(10)25/h4-5,7,10,12,14,26H,3,6,8,25H2,1-2H3,(H,28,29,30)/t10-,12-,14-/m1/s1
InChIKeyVJRXSTPEVNMQLH-MPKXVKKWSA-N
XLogP4.18
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 90066341) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Sc3nnc(-c4ncc(C)o4)s3)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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is VJRXSTPEVNMQLH-MPKXVKKWSA-N. The full InChI is InChI=1S/C23H22FN9OS2/c1-9-7-27-20(34-9)21-31-32-23(35-21)36-22-29-18-16(13-4-11(24)5-15(26-2)17(13)28-18)19(30-22)33-8-10-3-12(33)6-14(10)25/h4-5,7,10,12,14,26H,3,6,8,25H2,1-2H3,(H,28,29,30)/t10-,12-,14-/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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 523.62 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 11 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-(5-methyl-1,3-oxazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).