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

C26H21F3N8O — CID 118388060

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

4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388060) has the molecular formula C26H21F3N8O and a molecular weight of 518.50 g/mol. Its IUPAC name is 4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: 4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
• PubChem CID: 118388060
• Molecular Formula: C26H21F3N8O
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.18
• IUPAC Name: 4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
• SMILES: OC1CNCCC1Nc1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2cncc(C3=CC=C3)c12
• InChI: InChI=1S/C26H21F3N8O/c27-16-9-17(28)25(36-23(16)29)35-21-8-14(4-7-32-21)24-34-19-11-31-10-15(13-2-1-3-13)22(19)26(37-24)33-18-5-6-30-12-20(18)38/h1-4,7-11,18,20,30,38H,5-6,12H2,(H,32,35,36)(H,33,34,37)
• InChIKey: VTZGWUFLZDCQFW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 120.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	3.73
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-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

The IUPAC name of 4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388060) is 4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-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-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?

The canonical SMILES for 4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is OC1CNCCC1Nc1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2cncc(C3=CC=C3)c12.

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

The InChIKey is VTZGWUFLZDCQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O/c27-16-9-17(28)25(36-23(16)29)35-21-8-14(4-7-32-21)24-34-19-11-31-10-15(13-2-1-3-13)22(19)26(37-24)33-18-5-6-30-12-20(18)38/h1-4,7-11,18,20,30,38H,5-6,12H2,(H,32,35,36)(H,33,34,37).

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

4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 518.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).