3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide

C27H36N8O2 — CID 121410201

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 121410201) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide
• PubChem CID: 121410201
• Molecular Formula: C27H36N8O2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide
• SMILES: Cc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(N5CCCC5)CC4)nc3)c2C(N)=O)cc(C)c1O
• InChI: InChI=1S/C27H36N8O2/c1-17-13-19(14-18(2)24(17)36)15-30-26-23(25(28)37)27(33-32-26)31-20-5-6-22(29-16-20)35-11-7-21(8-12-35)34-9-3-4-10-34/h5-6,13-14,16,21,36H,3-4,7-12,15H2,1-2H3,(H2,28,37)(H3,30,31,32,33)
• InChIKey: JPVMIFJJNSOMAB-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 135.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide (CID 121410201) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(N5CCCC5)CC4)nc3)c2C(N)=O)cc(C)c1O.

What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide?

The InChIKey is JPVMIFJJNSOMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-17-13-19(14-18(2)24(17)36)15-30-26-23(25(28)37)27(33-32-26)31-20-5-6-22(29-16-20)35-11-7-21(8-12-35)34-9-3-4-10-34/h5-6,13-14,16,21,36H,3-4,7-12,15H2,1-2H3,(H2,28,37)(H3,30,31,32,33).

What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide?

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 3.65, 8 rotatable bonds, 5 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-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).