N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine

C26H36N8O2S — CID 167362049

About N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine

N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (PubChem CID 167362049) has the molecular formula C26H36N8O2S and a molecular weight of 524.70 g/mol. Its IUPAC name is N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.

Molecular Properties

• Compound Name: N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
• PubChem CID: 167362049
• Molecular Formula: C26H36N8O2S
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.27
• IUPAC Name: N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
• SMILES: [H]N=[S@@](C)(=O)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CCC(OC)CC5)n4)ncc23)C1
• InChI: InChI=1S/C26H36N8O2S/c1-17(2)21-12-30-25(34-14-18(15-34)16-37(4,27)35)22-13-29-24(11-20(21)22)31-23-5-8-28-26(32-23)33-9-6-19(36-3)7-10-33/h5,8,11-13,17-19,27H,6-7,9-10,14-16H2,1-4H3,(H,28,29,31,32)/t37-/m0/s1
• InChIKey: OETJZRLWMNEFBW-QNGWXLTQSA-N
• XLogP: 4.01
• TPSA: 120.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

The IUPAC name of N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (CID 167362049) is N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.

What is the SMILES notation for N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

The canonical SMILES for N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is [H]N=[S@@](C)(=O)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CCC(OC)CC5)n4)ncc23)C1.

What is the InChIKey of N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

The InChIKey is OETJZRLWMNEFBW-QNGWXLTQSA-N. The full InChI is InChI=1S/C26H36N8O2S/c1-17(2)21-12-30-25(34-14-18(15-34)16-37(4,27)35)22-13-29-24(11-20(21)22)31-23-5-8-28-26(32-23)33-9-6-19(36-3)7-10-33/h5,8,11-13,17-19,27H,6-7,9-10,14-16H2,1-4H3,(H,28,29,31,32)/t37-/m0/s1.

What are the key properties of N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine has a molecular weight of 524.70 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is sourced from PubChem (CID 167362049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).