5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C27H27F3N8O — CID 118410211

About 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118410211) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118410211
• Molecular Formula: C27H27F3N8O
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CO[C@@H]1CNCC[C@@H]1Nc1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C27H27F3N8O/c1-39-21-13-31-7-6-19(21)34-27-23-16(14-3-2-4-14)11-32-12-20(23)35-25(38-27)15-5-8-33-22(9-15)36-26-18(29)10-17(28)24(30)37-26/h5,8-12,14,19,21,31H,2-4,6-7,13H2,1H3,(H,33,36,37)(H,34,35,38)/t19-,21+/m0/s1
• InChIKey: JBUKQVOEEFQAPI-PZJWPPBQSA-N
• XLogP: 4.70
• TPSA: 109.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.70
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 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 118410211) is 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is CO[C@@H]1CNCC[C@@H]1Nc1nc(-c2ccnc(Nc3nc(F)c(F)cc3F)c2)nc2cncc(C3CCC3)c12.

What is the InChIKey of 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is JBUKQVOEEFQAPI-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-39-21-13-31-7-6-19(21)34-27-23-16(14-3-2-4-14)11-32-12-20(23)35-25(38-27)15-5-8-33-22(9-15)36-26-18(29)10-17(28)24(30)37-26/h5,8-12,14,19,21,31H,2-4,6-7,13H2,1H3,(H,33,36,37)(H,34,35,38)/t19-,21+/m0/s1.

What are the key properties of 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 536.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118410211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).