N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

C25H26ClFN8O — CID 91178835

About N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 91178835) has the molecular formula C25H26ClFN8O and a molecular weight of 508.99 g/mol. Its IUPAC name is N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
• PubChem CID: 91178835
• Molecular Formula: C25H26ClFN8O
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
• SMILES: CC1CC(c2ncc(-c3nc(Nc4ccc(CNCc5ccc(Cl)nc5)nc4)ncc3F)[nH]2)CCO1
• InChI: InChI=1S/C25H26ClFN8O/c1-15-8-17(6-7-36-15)24-31-14-21(34-24)23-20(27)13-32-25(35-23)33-19-4-3-18(29-12-19)11-28-9-16-2-5-22(26)30-10-16/h2-5,10,12-15,17,28H,6-9,11H2,1H3,(H,31,34)(H,32,33,35)
• InChIKey: LPJMMTGYAHUVBV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (CID 91178835) is N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is CC1CC(c2ncc(-c3nc(Nc4ccc(CNCc5ccc(Cl)nc5)nc4)ncc3F)[nH]2)CCO1.

What is the InChIKey of N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?

The InChIKey is LPJMMTGYAHUVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN8O/c1-15-8-17(6-7-36-15)24-31-14-21(34-24)23-20(27)13-32-25(35-23)33-19-4-3-18(29-12-19)11-28-9-16-2-5-22(26)30-10-16/h2-5,10,12-15,17,28H,6-9,11H2,1H3,(H,31,34)(H,32,33,35).

What are the key properties of N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?

N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine has a molecular weight of 508.99 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 91178835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).