(15R)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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

C19H16FN7OS — CID 118936937

About (15R)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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 118936937) has the molecular formula C19H16FN7OS and a molecular weight of 409.45 g/mol. Its IUPAC name is (15R)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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: 118936937
• Molecular Formula: C19H16FN7OS
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.11
• IUPAC Name: (15R)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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: NC[C@@H]1CNc2c(sc3ccc4nc(Nc5cc(F)ncn5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C19H16FN7OS/c20-13-5-15(24-8-23-13)27-14-4-1-10-11(26-14)2-3-12-16(10)17-18(29-12)19(28)25-9(6-21)7-22-17/h1-5,8-9,22H,6-7,21H2,(H,25,28)(H,23,24,26,27)/t9-/m1/s1
• InChIKey: IRGPJMRBSSGXDZ-SECBINFHSA-N
• XLogP: 2.60
• TPSA: 117.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (15R)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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 118936937) is (15R)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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 NC[C@@H]1CNc2c(sc3ccc4nc(Nc5cc(F)ncn5)ccc4c23)C(=O)N1.

What is the InChIKey of (15R)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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 IRGPJMRBSSGXDZ-SECBINFHSA-N. The full InChI is InChI=1S/C19H16FN7OS/c20-13-5-15(24-8-23-13)27-14-4-1-10-11(26-14)2-3-12-16(10)17-18(29-12)19(28)25-9(6-21)7-22-17/h1-5,8-9,22H,6-7,21H2,(H,25,28)(H,23,24,26,27)/t9-/m1/s1.

What are the key properties of (15R)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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 409.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-15-(aminomethyl)-5-[(6-fluoropyrimidin-4-yl)amino]-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 118936937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).