3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile

C28H37N9O — CID 156601029

About 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile

3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile (PubChem CID 156601029) has the molecular formula C28H37N9O and a molecular weight of 515.67 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile
• PubChem CID: 156601029
• Molecular Formula: C28H37N9O
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.31
• IUPAC Name: 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile
• SMILES: Cc1cc(Nc2cc3nc(CN4CCOCC4)ccc3c(NC3C[C@H]4CCC[C@@H](C3)N4CCC#N)n2)n[nH]1
• InChI: InChI=1S/C28H37N9O/c1-19-14-27(35-34-19)32-26-17-25-24(7-6-20(30-25)18-36-10-12-38-13-11-36)28(33-26)31-21-15-22-4-2-5-23(16-21)37(22)9-3-8-29/h6-7,14,17,21-23H,2-5,9-13,15-16,18H2,1H3,(H3,31,32,33,34,35)/t21?,22-,23+
• InChIKey: LTBHCKOPOZBCNX-NOTZXAQLSA-N
• XLogP: 3.95
• TPSA: 118.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile?

The IUPAC name of 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile (CID 156601029) is 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile.

What is the SMILES notation for 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile?

The canonical SMILES for 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile is Cc1cc(Nc2cc3nc(CN4CCOCC4)ccc3c(NC3C[C@H]4CCC[C@@H](C3)N4CCC#N)n2)n[nH]1.

What is the InChIKey of 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile?

The InChIKey is LTBHCKOPOZBCNX-NOTZXAQLSA-N. The full InChI is InChI=1S/C28H37N9O/c1-19-14-27(35-34-19)32-26-17-25-24(7-6-20(30-25)18-36-10-12-38-13-11-36)28(33-26)31-21-15-22-4-2-5-23(16-21)37(22)9-3-8-29/h6-7,14,17,21-23H,2-5,9-13,15-16,18H2,1H3,(H3,31,32,33,34,35)/t21?,22-,23+.

What are the key properties of 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile?

3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile has a molecular weight of 515.67 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(morpholin-4-ylmethyl)-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile is sourced from PubChem (CID 156601029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).