2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol

C27H37N7O3 — CID 166546709

About 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol

2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol (PubChem CID 166546709) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol.

Molecular Properties

• Compound Name: 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol
• PubChem CID: 166546709
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol
• SMILES: CO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5CC[C@H]5C)c4cn3)n2)C[C@H]1OCCO
• InChI: InChI=1S/C27H37N7O3/c1-17(2)20-14-30-26(34-10-6-18(34)3)21-15-29-25(13-19(20)21)31-24-5-8-28-27(32-24)33-9-7-22(36-4)23(16-33)37-12-11-35/h5,8,13-15,17-18,22-23,35H,6-7,9-12,16H2,1-4H3,(H,28,29,31,32)/t18-,22+,23-/m1/s1
• InChIKey: ANRXABQOIOFMMB-YFXJRYMSSA-N
• XLogP: 3.49
• TPSA: 108.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol?

The IUPAC name of 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol (CID 166546709) is 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol.

What is the SMILES notation for 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol?

The canonical SMILES for 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol is CO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5CC[C@H]5C)c4cn3)n2)C[C@H]1OCCO.

What is the InChIKey of 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol?

The InChIKey is ANRXABQOIOFMMB-YFXJRYMSSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-17(2)20-14-30-26(34-10-6-18(34)3)21-15-29-25(13-19(20)21)31-24-5-8-28-27(32-24)33-9-7-22(36-4)23(16-33)37-12-11-35/h5,8,13-15,17-18,22-23,35H,6-7,9-12,16H2,1-4H3,(H,28,29,31,32)/t18-,22+,23-/m1/s1.

What are the key properties of 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol?

2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol has a molecular weight of 507.64 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol is sourced from PubChem (CID 166546709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).