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

C70H66Cl3N21O4 — CID 157260050

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

bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane (PubChem CID 157260050) has the molecular formula C70H66Cl3N21O4 and a molecular weight of 1371.80 g/mol. Its IUPAC name is bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane.

Molecular Properties

• Compound Name: bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane
• PubChem CID: 157260050
• Molecular Formula: C70H66Cl3N21O4
• Molecular Weight: 1371.80 g/mol
• Exact Mass: 1369.47
• IUPAC Name: bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane
• SMILES: C.Cc1cc(N)nc(C)c1CN.N#Cc1cc(C(=O)O)n(Cc2ccc3ncc(Cl)cc3c2)n1.[C-]#[N+]c1cc(C(=O)NCc2c(C)cc(N)nc2C)n(Cc2ccc3ncc(Cl)cc3c2)n1.[C-]#[N+]c1cc(C(=O)NCc2c(C)cc(N)nc2C)n(Cc2ccc3ncc(Cl)cc3c2)n1
• InChI: InChI=1S/2C23H20ClN7O.C15H9ClN4O2.C8H13N3.CH4/c2*1-13-6-21(25)29-14(2)18(13)11-28-23(32)20-9-22(26-3)30-31(20)12-15-4-5-19-16(7-15)8-17(24)10-27-19;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*4-10H,11-12H2,1-2H3,(H2,25,29)(H,28,32);1-5,7H,8H2,(H,21,22);3H,4,9H2,1-2H3,(H2,10,11);1H4
• InChIKey: AXIQUBGYNAUZEJ-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 362.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1371.80
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane?

The IUPAC name of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane (CID 157260050) is bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane.

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

The canonical SMILES for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane is C.Cc1cc(N)nc(C)c1CN.N#Cc1cc(C(=O)O)n(Cc2ccc3ncc(Cl)cc3c2)n1.[C-]#[N+]c1cc(C(=O)NCc2c(C)cc(N)nc2C)n(Cc2ccc3ncc(Cl)cc3c2)n1.[C-]#[N+]c1cc(C(=O)NCc2c(C)cc(N)nc2C)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-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane?

The InChIKey is AXIQUBGYNAUZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20ClN7O.C15H9ClN4O2.C8H13N3.CH4/c2*1-13-6-21(25)29-14(2)18(13)11-28-23(32)20-9-22(26-3)30-31(20)12-15-4-5-19-16(7-15)8-17(24)10-27-19;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*4-10H,11-12H2,1-2H3,(H2,25,29)(H,28,32);1-5,7H,8H2,(H,21,22);3H,4,9H2,1-2H3,(H2,10,11);1H4.

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

bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane has a molecular weight of 1371.80 g/mol, XLogP of 12.49, 14 rotatable bonds, 7 hydrogen bond donors, and 20 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-isocyanopyrazole-5-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;methane is sourced from PubChem (CID 157260050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).