(3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

C26H26F2N8O — CID 118388381

About (3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

(3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388381) has the molecular formula C26H26F2N8O and a molecular weight of 504.55 g/mol. Its IUPAC name is (3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
• PubChem CID: 118388381
• Molecular Formula: C26H26F2N8O
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: (3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
• SMILES: O[C@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3nc(F)ccc3F)c2)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C26H26F2N8O/c27-17-4-5-21(28)34-25(17)35-22-10-15(6-9-31-22)24-33-19-12-30-11-16(14-2-1-3-14)23(19)26(36-24)32-18-7-8-29-13-20(18)37/h4-6,9-12,14,18,20,29,37H,1-3,7-8,13H2,(H,31,34,35)(H,32,33,36)/t18-,20+/m1/s1
• InChIKey: GJEINZSXLIOZSA-QUCCMNQESA-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

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388381) is (3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

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

The canonical SMILES for (3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is O[C@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3nc(F)ccc3F)c2)nc2cncc(C3CCC3)c12.

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

The InChIKey is GJEINZSXLIOZSA-QUCCMNQESA-N. The full InChI is InChI=1S/C26H26F2N8O/c27-17-4-5-21(28)34-25(17)35-22-10-15(6-9-31-22)24-33-19-12-30-11-16(14-2-1-3-14)23(19)26(36-24)32-18-7-8-29-13-20(18)37/h4-6,9-12,14,18,20,29,37H,1-3,7-8,13H2,(H,31,34,35)(H,32,33,36)/t18-,20+/m1/s1.

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

(3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-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 (3S,4R)-4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).