4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

C25H23F3N8O — CID 118388476

About 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388476) has the molecular formula C25H23F3N8O and a molecular weight of 508.51 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
• PubChem CID: 118388476
• Molecular Formula: C25H23F3N8O
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.19
• IUPAC Name: 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
• SMILES: OC1CNCCC1Nc1nc(-c2ccnc(Nc3nc(F)cc(F)c3F)c2)nc2cncc(C3CC3)c12
• InChI: InChI=1S/C25H23F3N8O/c26-15-8-19(27)34-25(22(15)28)35-20-7-13(3-6-31-20)23-33-17-10-30-9-14(12-1-2-12)21(17)24(36-23)32-16-4-5-29-11-18(16)37/h3,6-10,12,16,18,29,37H,1-2,4-5,11H2,(H,31,34,35)(H,32,33,36)
• InChIKey: AXOCBIIMCJRTJJ-UHFFFAOYSA-N
• XLogP: 3.65
• 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	508.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

The IUPAC name of 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388476) is 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

What is the SMILES notation for 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

The canonical SMILES for 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is OC1CNCCC1Nc1nc(-c2ccnc(Nc3nc(F)cc(F)c3F)c2)nc2cncc(C3CC3)c12.

What is the InChIKey of 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

The InChIKey is AXOCBIIMCJRTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O/c26-15-8-19(27)34-25(22(15)28)35-20-7-13(3-6-31-20)23-33-17-10-30-9-14(12-1-2-12)21(17)24(36-23)32-16-4-5-29-11-18(16)37/h3,6-10,12,16,18,29,37H,1-2,4-5,11H2,(H,31,34,35)(H,32,33,36).

What are the key properties of 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 508.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).