(15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C24H21FN6O2S — CID 138525209

About (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 138525209) has the molecular formula C24H21FN6O2S and a molecular weight of 476.54 g/mol. Its IUPAC name is (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

• Compound Name: (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• PubChem CID: 138525209
• Molecular Formula: C24H21FN6O2S
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.14
• IUPAC Name: (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(F)ncc5C5=CCNCC5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C24H21FN6O2S/c1-12-10-27-20-19-14-2-5-18(30-16(14)3-4-17(19)34-21(20)22(32)29-12)33-23-15(11-28-24(25)31-23)13-6-8-26-9-7-13/h2-6,11-12,26-27H,7-10H2,1H3,(H,29,32)/t12-/m1/s1
• InChIKey: BQVMMHBKAFMUTN-GFCCVEGCSA-N
• XLogP: 4.09
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The IUPAC name of (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 138525209) is (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

What is the SMILES notation for (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The canonical SMILES for (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(F)ncc5C5=CCNCC5)ccc4c23)C(=O)N1.

What is the InChIKey of (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

The InChIKey is BQVMMHBKAFMUTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H21FN6O2S/c1-12-10-27-20-19-14-2-5-18(30-16(14)3-4-17(19)34-21(20)22(32)29-12)33-23-15(11-28-24(25)31-23)13-6-8-26-9-7-13/h2-6,11-12,26-27H,7-10H2,1H3,(H,29,32)/t12-/m1/s1.

What are the key properties of (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?

(15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 476.54 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-[2-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 138525209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).