N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine

C₂₇H₃₇FN₈O — CID 166546593

About N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine

N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (PubChem CID 166546593) has the molecular formula C₂₇H₃₇FN₈O and a molecular weight of 508.65 g/mol. Its IUPAC name is N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.

Molecular Properties

• Compound Name: N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
• PubChem CID: 166546593
• Molecular Formula: C₂₇H₃₇FN₈O
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.31
• IUPAC Name: N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
• SMILES: CNCCO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5CC[C@H]5C)c4cn3)n2)C[C@@H]1F
• InChI: InChI=1S/C27H37FN8O/c1-17(2)20-14-32-26(36-11-6-18(36)3)21-15-31-25(13-19(20)21)33-24-5-8-30-27(34-24)35-10-7-23(22(28)16-35)37-12-9-29-4/h5,8,13-15,17-18,22-23,29H,6-7,9-12,16H2,1-4H3,(H,30,31,33,34)/t18-,22+,23-/m1/s1
• InChIKey: IUMPITQGGPOIDS-YFXJRYMSSA-N
• XLogP: 4.04
• TPSA: 91.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

The IUPAC name of N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine (CID 166546593) is N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine.

What is the SMILES notation for N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

The canonical SMILES for N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is CNCCO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5CC[C@H]5C)c4cn3)n2)C[C@@H]1F.

What is the InChIKey of N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

The InChIKey is IUMPITQGGPOIDS-YFXJRYMSSA-N. The full InChI is InChI=1S/C27H37FN8O/c1-17(2)20-14-32-26(36-11-6-18(36)3)21-15-31-25(13-19(20)21)33-24-5-8-30-27(34-24)35-10-7-23(22(28)16-35)37-12-9-29-4/h5,8,13-15,17-18,22-23,29H,6-7,9-12,16H2,1-4H3,(H,30,31,33,34)/t18-,22+,23-/m1/s1.

What are the key properties of N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine?

N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine has a molecular weight of 508.65 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]-8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine is sourced from PubChem (CID 166546593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166546593 — identifiers, structure, computed properties (public domain)

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