1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol

C25H33N7O2 — CID 167276876

About 1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol

1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol (PubChem CID 167276876) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol
• PubChem CID: 167276876
• Molecular Formula: C25H33N7O2
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.27
• IUPAC Name: 1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol
• SMILES: CC(C)c1cnc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc12
• InChI: InChI=1S/C25H33N7O2/c1-15(2)18-12-28-23(32-14-20(33)16(32)3)19-13-27-22(11-17(18)19)29-21-5-8-26-24(30-21)31-9-6-25(4,34)7-10-31/h5,8,11-13,15-16,20,33-34H,6-7,9-10,14H2,1-4H3,(H,26,27,29,30)/t16-,20+/m1/s1
• InChIKey: BVGUOFPCCSBUSP-UZLBHIALSA-N
• XLogP: 3.21
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol (CID 167276876) is 1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol.

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

The canonical SMILES for 1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol is CC(C)c1cnc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc12.

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

The InChIKey is BVGUOFPCCSBUSP-UZLBHIALSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-15(2)18-12-28-23(32-14-20(33)16(32)3)19-13-27-22(11-17(18)19)29-21-5-8-26-24(30-21)31-9-6-25(4,34)7-10-31/h5,8,11-13,15-16,20,33-34H,6-7,9-10,14H2,1-4H3,(H,26,27,29,30)/t16-,20+/m1/s1.

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

1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol has a molecular weight of 463.59 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 167276876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).