4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

C26H26F2N8O — CID 118388247

About 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388247) has the molecular formula C26H26F2N8O and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
• PubChem CID: 118388247
• Molecular Formula: C26H26F2N8O
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
• SMILES: OC1CNCCC1Nc1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C26H26F2N8O/c27-16-9-18(28)25(32-10-16)35-22-8-15(4-7-31-22)24-34-20-12-30-11-17(14-2-1-3-14)23(20)26(36-24)33-19-5-6-29-13-21(19)37/h4,7-12,14,19,21,29,37H,1-3,5-6,13H2,(H,31,32,35)(H,33,34,36)
• InChIKey: XFQZNQIWNNHGSW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 120.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

The IUPAC name of 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388247) is 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

What is the SMILES notation for 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

The canonical SMILES for 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is OC1CNCCC1Nc1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3CCC3)c12.

What is the InChIKey of 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

The InChIKey is XFQZNQIWNNHGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O/c27-16-9-18(28)25(32-10-16)35-22-8-15(4-7-31-22)24-34-20-12-30-11-17(14-2-1-3-14)23(20)26(36-24)33-19-5-6-29-13-21(19)37/h4,7-12,14,19,21,29,37H,1-3,5-6,13H2,(H,31,32,35)(H,33,34,36).

What are the key properties of 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 504.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).