(1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

C25H33FN8O — CID 139529346

About (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

(1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 139529346) has the molecular formula C25H33FN8O and a molecular weight of 480.59 g/mol. Its IUPAC name is (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• PubChem CID: 139529346
• Molecular Formula: C25H33FN8O
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.28
• IUPAC Name: (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• SMILES: C[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)nc2c(N2CCC[C@@H](F)C2)n1
• InChI: InChI=1S/C25H33FN8O/c1-17(35)21-12-19-14-28-25(31-23(19)24(29-21)34-7-3-4-20(26)16-34)30-22-6-5-18(13-27-22)15-33-10-8-32(2)9-11-33/h5-6,12-14,17,20,35H,3-4,7-11,15-16H2,1-2H3,(H,27,28,30,31)/t17-,20-/m1/s1
• InChIKey: BCUIITGNDHJXBO-YLJYHZDGSA-N
• XLogP: 2.90
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The IUPAC name of (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 139529346) is (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

What is the SMILES notation for (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The canonical SMILES for (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is C[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)nc2c(N2CCC[C@@H](F)C2)n1.

What is the InChIKey of (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The InChIKey is BCUIITGNDHJXBO-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H33FN8O/c1-17(35)21-12-19-14-28-25(31-23(19)24(29-21)34-7-3-4-20(26)16-34)30-22-6-5-18(13-27-22)15-33-10-8-32(2)9-11-33/h5-6,12-14,17,20,35H,3-4,7-11,15-16H2,1-2H3,(H,27,28,30,31)/t17-,20-/m1/s1.

What are the key properties of (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

(1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 480.59 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 139529346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).