[3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone

C26H27FN8OS — CID 68586601

About [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone

[3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 68586601) has the molecular formula C26H27FN8OS and a molecular weight of 518.62 g/mol. Its IUPAC name is [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
• PubChem CID: 68586601
• Molecular Formula: C26H27FN8OS
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.20
• IUPAC Name: [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
• SMILES: NC(NC1CCCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)C1)c1nccs1
• InChI: InChI=1S/C26H27FN8OS/c27-18-5-9-19(10-6-18)31-22-11-12-30-26(34-22)33-20-7-3-17(4-8-20)25(36)35-14-1-2-21(16-35)32-23(28)24-29-13-15-37-24/h3-13,15,21,23,32H,1-2,14,16,28H2,(H2,30,31,33,34)
• InChIKey: JIGWVLMWJWPOAZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 121.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?

The IUPAC name of [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone (CID 68586601) is [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?

The canonical SMILES for [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone is NC(NC1CCCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)C1)c1nccs1.

What is the InChIKey of [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?

The InChIKey is JIGWVLMWJWPOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8OS/c27-18-5-9-19(10-6-18)31-22-11-12-30-26(34-22)33-20-7-3-17(4-8-20)25(36)35-14-1-2-21(16-35)32-23(28)24-29-13-15-37-24/h3-13,15,21,23,32H,1-2,14,16,28H2,(H2,30,31,33,34).

What are the key properties of [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?

[3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 518.62 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[amino(1,3-thiazol-2-yl)methyl]amino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 68586601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).