2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine

C29H35FN8O2S — CID 59274845

About 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine

2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 59274845) has the molecular formula C29H35FN8O2S and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 59274845
• Molecular Formula: C29H35FN8O2S
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.26
• IUPAC Name: 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(CNCC2CCCN(S(=O)(=O)c3ccc(Nc4nccc(Nc5ccc(F)c(C)c5)n4)cc3)C2)n(C)n1
• InChI: InChI=1S/C29H35FN8O2S/c1-20-15-24(8-11-27(20)30)33-28-12-13-32-29(35-28)34-23-6-9-26(10-7-23)41(39,40)38-14-4-5-22(19-38)17-31-18-25-16-21(2)36-37(25)3/h6-13,15-16,22,31H,4-5,14,17-19H2,1-3H3,(H2,32,33,34,35)
• InChIKey: PKCHGESOTYMKEX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 117.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine (CID 59274845) is 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine is Cc1cc(CNCC2CCCN(S(=O)(=O)c3ccc(Nc4nccc(Nc5ccc(F)c(C)c5)n4)cc3)C2)n(C)n1.

What is the InChIKey of 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine?

The InChIKey is PKCHGESOTYMKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2S/c1-20-15-24(8-11-27(20)30)33-28-12-13-32-29(35-28)34-23-6-9-26(10-7-23)41(39,40)38-14-4-5-22(19-38)17-31-18-25-16-21(2)36-37(25)3/h6-13,15-16,22,31H,4-5,14,17-19H2,1-3H3,(H2,32,33,34,35).

What are the key properties of 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine?

2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 578.72 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59274845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).