[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate

C44H49Cl2FN10O4 — CID 159372811

About [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate

[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate (PubChem CID 159372811) has the molecular formula C44H49Cl2FN10O4 and a molecular weight of 871.85 g/mol. Its IUPAC name is [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate.

Molecular Properties

• Compound Name: [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate
• PubChem CID: 159372811
• Molecular Formula: C44H49Cl2FN10O4
• Molecular Weight: 871.85 g/mol
• Exact Mass: 870.33
• IUPAC Name: [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate
• SMILES: COC(=O)c1cc(C)nc(Cl)c1.Cc1cc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)cc(N)n1.Cc1cc(CO)cc(Cl)n1
• InChI: InChI=1S/C29H33FN8O.C8H8ClNO2.C7H8ClNO/c1-20-17-21(18-25(31)34-20)19-36-15-9-29(30,10-16-36)28(39)37-13-7-22(8-14-37)38-26-24(6-4-12-33-26)35-27(38)23-5-2-3-11-32-23;1-5-3-6(8(11)12-2)4-7(9)10-5;1-5-2-6(4-10)3-7(8)9-5/h2-6,11-12,17-18,22H,7-10,13-16,19H2,1H3,(H2,31,34);3-4H,1-2H3;2-3,10H,4H2,1H3
• InChIKey: LJYHVFBJEGPIIE-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 178.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.85
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate?

The IUPAC name of [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate (CID 159372811) is [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate.

What is the SMILES notation for [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate?

The canonical SMILES for [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(Cl)c1.Cc1cc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)cc(N)n1.Cc1cc(CO)cc(Cl)n1.

What is the InChIKey of [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate?

The InChIKey is LJYHVFBJEGPIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O.C8H8ClNO2.C7H8ClNO/c1-20-17-21(18-25(31)34-20)19-36-15-9-29(30,10-16-36)28(39)37-13-7-22(8-14-37)38-26-24(6-4-12-33-26)35-27(38)23-5-2-3-11-32-23;1-5-3-6(8(11)12-2)4-7(9)10-5;1-5-2-6(4-10)3-7(8)9-5/h2-6,11-12,17-18,22H,7-10,13-16,19H2,1H3,(H2,31,34);3-4H,1-2H3;2-3,10H,4H2,1H3.

What are the key properties of [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate?

[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate has a molecular weight of 871.85 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;(2-chloro-6-methyl-4-pyridinyl)methanol;methyl 2-chloro-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 159372811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).