(1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol

C26H34FN7O3 — CID 139529241

About (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol

(1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 139529241) has the molecular formula C26H34FN7O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
• PubChem CID: 139529241
• Molecular Formula: C26H34FN7O3
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.27
• IUPAC Name: (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
• SMILES: C[C@@H](O)c1cc2cnc(Nc3ccc(O[C@@H]4CCN(CCO)C[C@@H]4F)cn3)nc2c(N2CCCCC2)n1
• InChI: InChI=1S/C26H34FN7O3/c1-17(36)21-13-18-14-29-26(32-24(18)25(30-21)34-8-3-2-4-9-34)31-23-6-5-19(15-28-23)37-22-7-10-33(11-12-35)16-20(22)27/h5-6,13-15,17,20,22,35-36H,2-4,7-12,16H2,1H3,(H,28,29,31,32)/t17-,20+,22-/m1/s1
• InChIKey: YKBHIHAPYTVWLD-PIPMEXSNSA-N
• XLogP: 2.99
• TPSA: 119.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?

The IUPAC name of (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 139529241) is (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol.

What is the SMILES notation for (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?

The canonical SMILES for (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol is C[C@@H](O)c1cc2cnc(Nc3ccc(O[C@@H]4CCN(CCO)C[C@@H]4F)cn3)nc2c(N2CCCCC2)n1.

What is the InChIKey of (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?

The InChIKey is YKBHIHAPYTVWLD-PIPMEXSNSA-N. The full InChI is InChI=1S/C26H34FN7O3/c1-17(36)21-13-18-14-29-26(32-24(18)25(30-21)34-8-3-2-4-9-34)31-23-6-5-19(15-28-23)37-22-7-10-33(11-12-35)16-20(22)27/h5-6,13-15,17,20,22,35-36H,2-4,7-12,16H2,1H3,(H,28,29,31,32)/t17-,20+,22-/m1/s1.

What are the key properties of (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?

(1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 511.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 139529241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).