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

C28H25F3N8O — CID 118388609

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

4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]-3-methylpiperidin-3-ol (PubChem CID 118388609) has the molecular formula C28H25F3N8O and a molecular weight of 546.56 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]-methylamino]-3-methylpiperidin-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]-methylamino]-3-methylpiperidin-3-ol
• PubChem CID: 118388609
• Molecular Formula: C28H25F3N8O
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.21
• IUPAC Name: 4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]-3-methylpiperidin-3-ol
• SMILES: CN(c1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2cncc(C3=CC=C3)c12)C1CCNCC1(C)O
• InChI: InChI=1S/C28H25F3N8O/c1-28(40)14-32-8-7-21(28)39(2)27-23-17(15-4-3-5-15)12-33-13-20(23)35-25(38-27)16-6-9-34-22(10-16)36-26-19(30)11-18(29)24(31)37-26/h3-6,9-13,21,32,40H,7-8,14H2,1-2H3,(H,34,36,37)
• InChIKey: XVKVSBPRONVXOD-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 111.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
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]-methylamino]-3-methylpiperidin-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]-methylamino]-3-methylpiperidin-3-ol (CID 118388609) is 4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]-3-methylpiperidin-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]-methylamino]-3-methylpiperidin-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]-methylamino]-3-methylpiperidin-3-ol is CN(c1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2cncc(C3=CC=C3)c12)C1CCNCC1(C)O.

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]-methylamino]-3-methylpiperidin-3-ol?

The InChIKey is XVKVSBPRONVXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O/c1-28(40)14-32-8-7-21(28)39(2)27-23-17(15-4-3-5-15)12-33-13-20(23)35-25(38-27)16-6-9-34-22(10-16)36-26-19(30)11-18(29)24(31)37-26/h3-6,9-13,21,32,40H,7-8,14H2,1-2H3,(H,34,36,37).

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]-methylamino]-3-methylpiperidin-3-ol?

4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]-3-methylpiperidin-3-ol has a molecular weight of 546.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 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]-methylamino]-3-methylpiperidin-3-ol is sourced from PubChem (CID 118388609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).