5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide

C29H32F2N8O2S — CID 178028669

About 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide

5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide (PubChem CID 178028669) has the molecular formula C29H32F2N8O2S and a molecular weight of 594.69 g/mol. Its IUPAC name is 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide
• PubChem CID: 178028669
• Molecular Formula: C29H32F2N8O2S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.23
• IUPAC Name: 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide
• SMILES: CNc1cc2c(cc1N(CCNC=S)C(=O)CCCCN)N(c1ncc(F)cc1F)Cc1c[nH]c3c(=O)n(C)cc-2c13
• InChI: InChI=1S/C29H32F2N8O2S/c1-33-22-10-19-20-15-37(2)29(41)27-26(20)17(12-35-27)14-39(28-21(31)9-18(30)13-36-28)23(19)11-24(22)38(8-7-34-16-42)25(40)5-3-4-6-32/h9-13,15-16,33,35H,3-8,14,32H2,1-2H3,(H,34,42)
• InChIKey: VRGWNLKPCLQFIA-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 124.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide?

The IUPAC name of 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide (CID 178028669) is 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide.

What is the SMILES notation for 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide?

The canonical SMILES for 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide is CNc1cc2c(cc1N(CCNC=S)C(=O)CCCCN)N(c1ncc(F)cc1F)Cc1c[nH]c3c(=O)n(C)cc-2c13.

What is the InChIKey of 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide?

The InChIKey is VRGWNLKPCLQFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2S/c1-33-22-10-19-20-15-37(2)29(41)27-26(20)17(12-35-27)14-39(28-21(31)9-18(30)13-36-28)23(19)11-24(22)38(8-7-34-16-42)25(40)5-3-4-6-32/h9-13,15-16,33,35H,3-8,14,32H2,1-2H3,(H,34,42).

What are the key properties of 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide?

5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide has a molecular weight of 594.69 g/mol, XLogP of 3.91, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylamino)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17)-hexaen-5-yl]-N-[2-(methanethioylamino)ethyl]pentanamide is sourced from PubChem (CID 178028669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).