tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate

C27H32N8O2 — CID 118497407

About tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate (PubChem CID 118497407) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate
• PubChem CID: 118497407
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate
• SMILES: CC(C)c1cnnc(Nc2ccc3ncc(-c4cn(C)nc4C4CN(C(=O)OC(C)(C)C)C4)cc3n2)c1
• InChI: InChI=1S/C27H32N8O2/c1-16(2)17-10-24(32-29-12-17)31-23-8-7-21-22(30-23)9-18(11-28-21)20-15-34(6)33-25(20)19-13-35(14-19)26(36)37-27(3,4)5/h7-12,15-16,19H,13-14H2,1-6H3,(H,30,31,32)
• InChIKey: BPAJJWHYWHOSLZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate (CID 118497407) is tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate is CC(C)c1cnnc(Nc2ccc3ncc(-c4cn(C)nc4C4CN(C(=O)OC(C)(C)C)C4)cc3n2)c1.

What is the InChIKey of tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate?

The InChIKey is BPAJJWHYWHOSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-16(2)17-10-24(32-29-12-17)31-23-8-7-21-22(30-23)9-18(11-28-21)20-15-34(6)33-25(20)19-13-35(14-19)26(36)37-27(3,4)5/h7-12,15-16,19H,13-14H2,1-6H3,(H,30,31,32).

What are the key properties of tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate?

tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate has a molecular weight of 500.61 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-methyl-4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118497407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).