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

C27H31N9O2 — CID 121410250

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide (PubChem CID 121410250) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide
• PubChem CID: 121410250
• Molecular Formula: C27H31N9O2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide
• SMILES: Cc1cc(CNc2n[nH]c(Nc3ccc(N4CCN(c5ncccn5)CC4)cc3)c2C(N)=O)cc(C)c1O
• InChI: InChI=1S/C27H31N9O2/c1-17-14-19(15-18(2)23(17)37)16-31-25-22(24(28)38)26(34-33-25)32-20-4-6-21(7-5-20)35-10-12-36(13-11-35)27-29-8-3-9-30-27/h3-9,14-15,37H,10-13,16H2,1-2H3,(H2,28,38)(H3,31,32,33,34)
• InChIKey: FZNUBIBBYAPJDG-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 148.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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)anilino]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide (CID 121410250) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-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)anilino]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(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)anilino]-1H-pyrazole-4-carboxamide?

The InChIKey is FZNUBIBBYAPJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-17-14-19(15-18(2)23(17)37)16-31-25-22(24(28)38)26(34-33-25)32-20-4-6-21(7-5-20)35-10-12-36(13-11-35)27-29-8-3-9-30-27/h3-9,14-15,37H,10-13,16H2,1-2H3,(H2,28,38)(H3,31,32,33,34).

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 5 hydrogen bond donors, and 9 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)anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).