bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid

C69H62Cl3N21O4 — CID 158486158

About bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid

bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid (PubChem CID 158486158) has the molecular formula C69H62Cl3N21O4 and a molecular weight of 1355.76 g/mol. Its IUPAC name is bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid
• PubChem CID: 158486158
• Molecular Formula: C69H62Cl3N21O4
• Molecular Weight: 1355.76 g/mol
• Exact Mass: 1353.44
• IUPAC Name: bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid
• SMILES: Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)nn1Cc1ccc2ncc(Cl)cc2c1.Cc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)nn1Cc1ccc2ncc(Cl)cc2c1.N#Cc1cc(C(=O)O)n(Cc2ccc3ncc(Cl)cc3c2)n1
• InChI: InChI=1S/2C23H20ClN7O.C15H9ClN4O2.C8H13N3/c2*1-13-5-22(26)29-14(2)19(13)11-28-23(32)21-8-18(9-25)30-31(21)12-15-3-4-20-16(6-15)7-17(24)10-27-20;16-11-4-10-3-9(1-2-13(10)18-7-11)8-20-14(15(21)22)5-12(6-17)19-20;1-5-3-8(10)11-6(2)7(5)4-9/h2*3-8,10H,11-12H2,1-2H3,(H2,26,29)(H,28,32);1-5,7H,8H2,(H,21,22);3H,4,9H2,1-2H3,(H2,10,11)
• InChIKey: HICVIMLXOCJGIU-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 401.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1355.76
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid?

The IUPAC name of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid (CID 158486158) is bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid.

What is the SMILES notation for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid?

The canonical SMILES for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid is Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)nn1Cc1ccc2ncc(Cl)cc2c1.Cc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)nn1Cc1ccc2ncc(Cl)cc2c1.N#Cc1cc(C(=O)O)n(Cc2ccc3ncc(Cl)cc3c2)n1.

What is the InChIKey of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid?

The InChIKey is HICVIMLXOCJGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20ClN7O.C15H9ClN4O2.C8H13N3/c2*1-13-5-22(26)29-14(2)19(13)11-28-23(32)21-8-18(9-25)30-31(21)12-15-3-4-20-16(6-15)7-17(24)10-27-20;16-11-4-10-3-9(1-2-13(10)18-7-11)8-20-14(15(21)22)5-12(6-17)19-20;1-5-3-8(10)11-6(2)7(5)4-9/h2*3-8,10H,11-12H2,1-2H3,(H2,26,29)(H,28,32);1-5,7H,8H2,(H,21,22);3H,4,9H2,1-2H3,(H2,10,11).

What are the key properties of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid?

bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid has a molecular weight of 1355.76 g/mol, XLogP of 10.50, 14 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid is sourced from PubChem (CID 158486158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).