8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide

C28H38BrN5O2Si — CID 45376979

About 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide

8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 45376979) has the molecular formula C28H38BrN5O2Si and a molecular weight of 584.64 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

• Compound Name: 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide
• PubChem CID: 45376979
• Molecular Formula: C28H38BrN5O2Si
• Molecular Weight: 584.64 g/mol
• Exact Mass: 583.20
• IUPAC Name: 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2NC2CCC(N)CC2)cc1
• InChI: InChI=1S/C28H38BrN5O2Si/c1-28(2,3)37(4,5)36-21-14-8-18(9-15-21)17-32-27(35)25-24(33-20-12-10-19(30)11-13-20)23-22(26(29)34-25)7-6-16-31-23/h6-9,14-16,19-20,33H,10-13,17,30H2,1-5H3,(H,32,35)
• InChIKey: VCVVVBSYQXLIJF-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide?

The IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide (CID 45376979) is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide.

What is the SMILES notation for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide?

The canonical SMILES for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide is CC(C)(C)[Si](C)(C)Oc1ccc(CNC(=O)c2nc(Br)c3cccnc3c2NC2CCC(N)CC2)cc1.

What is the InChIKey of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide?

The InChIKey is VCVVVBSYQXLIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN5O2Si/c1-28(2,3)37(4,5)36-21-14-8-18(9-15-21)17-32-27(35)25-24(33-20-12-10-19(30)11-13-20)23-22(26(29)34-25)7-6-16-31-23/h6-9,14-16,19-20,33H,10-13,17,30H2,1-5H3,(H,32,35).

What are the key properties of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide?

8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).