5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C25H32ClFN7O2+ — CID 153148509

About 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 153148509) has the molecular formula C25H32ClFN7O2+ and a molecular weight of 517.03 g/mol. Its IUPAC name is 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 153148509
• Molecular Formula: C25H32ClFN7O2+
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.23
• IUPAC Name: 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3cc(C)c(C4CC[N+](O)(C5CCOCC5)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C25H32ClFN7O2/c1-15-11-22(29-25-28-14-20(26)24(31-25)30-23-12-16(2)32-33-23)21(27)13-19(15)17-3-7-34(35,8-4-17)18-5-9-36-10-6-18/h11-14,17-18,35H,3-10H2,1-2H3,(H3,28,29,30,31,32,33)/q+1
• InChIKey: WAAATEIDGLHYAG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 107.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 153148509) is 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CC[N+](O)(C5CCOCC5)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is WAAATEIDGLHYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN7O2/c1-15-11-22(29-25-28-14-20(26)24(31-25)30-23-12-16(2)32-33-23)21(27)13-19(15)17-3-7-34(35,8-4-17)18-5-9-36-10-6-18/h11-14,17-18,35H,3-10H2,1-2H3,(H3,28,29,30,31,32,33)/q+1.

What are the key properties of 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 517.03 g/mol, XLogP of 5.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 153148509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).