2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C26H35N7O2 — CID 169422816

About 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 169422816) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 169422816
• Molecular Formula: C26H35N7O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.29
• IUPAC Name: 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CCC(C)COC(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2
• InChI: InChI=1S/C26H35N7O2/c1-4-16(2)15-35-26(34)33-19-7-5-8-20(33)13-18(12-19)28-25-21-9-6-10-27-22(21)14-23(30-25)29-24-11-17(3)31-32-24/h6,9-11,14,16,18-20H,4-5,7-8,12-13,15H2,1-3H3,(H3,28,29,30,31,32)/t16?,18?,19-,20+
• InChIKey: LFSDBOJBFNAPEQ-WHUJAJFLSA-N
• XLogP: 5.39
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 169422816) is 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCC(C)COC(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2.

What is the InChIKey of 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is LFSDBOJBFNAPEQ-WHUJAJFLSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-4-16(2)15-35-26(34)33-19-7-5-8-20(33)13-18(12-19)28-25-21-9-6-10-27-22(21)14-23(30-25)29-24-11-17(3)31-32-24/h6,9-11,14,16,18-20H,4-5,7-8,12-13,15H2,1-3H3,(H3,28,29,30,31,32)/t16?,18?,19-,20+.

What are the key properties of 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 169422816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).