3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide

C28H32N8O2 — CID 147356259

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 147356259) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 147356259
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
• SMILES: Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(c5ncccn5)CC4)cc3)c2C(N)=O)cc(C)c1O
• InChI: InChI=1S/C28H32N8O2/c1-18-14-21(15-19(2)25(18)37)17-32-27-24(26(29)38)23(33-34-27)16-20-4-6-22(7-5-20)35-10-12-36(13-11-35)28-30-8-3-9-31-28/h3-9,14-15,37H,10-13,16-17H2,1-2H3,(H2,29,38)(H2,32,33,34)
• InChIKey: DGJGFLHLKMJPAR-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 136.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 147356259) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(c5ncccn5)CC4)cc3)c2C(N)=O)cc(C)c1O.

What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

The InChIKey is DGJGFLHLKMJPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-18-14-21(15-19(2)25(18)37)17-32-27-24(26(29)38)23(33-34-27)16-20-4-6-22(7-5-20)35-10-12-36(13-11-35)28-30-8-3-9-31-28/h3-9,14-15,37H,10-13,16-17H2,1-2H3,(H2,29,38)(H2,32,33,34).

What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 147356259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).