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

C24H23FN8OS2 — CID 90066318

IUPAC4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4ncc(C)o4)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H23FN8OS2/c1-10-7-28-22(34-10)23-29-8-17(35-23)36-24-31-20-18(14-4-12(25)5-16(27-2)19(14)30-20)21(32-24)33-9-11-3-13(33)6-15(11)26/h4-5,7-8,11,13,15,27H,3,6,9,26H2,1-2H3,(H,30,31,32)/t11-,13-,15-/m1/s1
InChIKeyQPFBYSXEQPHXRW-UXIGCNINSA-N
MW522.64 g/mol
LogP4.79
Rot. Bonds5

About 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-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-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066318) 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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID90066318
Molecular FormulaC24H23FN8OS2
Molecular Weight522.64 g/mol
Exact Mass522.14
IUPAC Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4ncc(C)o4)s3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H23FN8OS2/c1-10-7-28-22(34-10)23-29-8-17(35-23)36-24-31-20-18(14-4-12(25)5-16(27-2)19(14)30-20)21(32-24)33-9-11-3-13(33)6-15(11)26/h4-5,7-8,11,13,15,27H,3,6,9,26H2,1-2H3,(H,30,31,32)/t11-,13-,15-/m1/s1
InChIKeyQPFBYSXEQPHXRW-UXIGCNINSA-N
XLogP4.79
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 90066318) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-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-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is QPFBYSXEQPHXRW-UXIGCNINSA-N. The full InChI is InChI=1S/C24H23FN8OS2/c1-10-7-28-22(34-10)23-29-8-17(35-23)36-24-31-20-18(14-4-12(25)5-16(27-2)19(14)30-20)21(32-24)33-9-11-3-13(33)6-15(11)26/h4-5,7-8,11,13,15,27H,3,6,9,26H2,1-2H3,(H,30,31,32)/t11-,13-,15-/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-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-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-[[2-(5-methyl-1,3-oxazol-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 4.79, 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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).