2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine

C49H44Cl2N12O3 — CID 162118234

About 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine

2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine (PubChem CID 162118234) has the molecular formula C49H44Cl2N12O3 and a molecular weight of 919.88 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine.

Molecular Properties

• Compound Name: 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine
• PubChem CID: 162118234
• Molecular Formula: C49H44Cl2N12O3
• Molecular Weight: 919.88 g/mol
• Exact Mass: 918.30
• IUPAC Name: 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine
• SMILES: C.Cc1[nH]nc2ncc(CN)cc12.Cc1[nH]nc2ncc(CNC(=O)c3ccnc(Cc4ccc5ncc(Cl)cc5c4)c3)cc12.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
• InChI: InChI=1S/C24H19ClN6O.C16H11ClN2O2.C8H10N4.CH4/c1-14-21-8-16(11-28-23(21)31-30-14)12-29-24(32)17-4-5-26-20(10-17)7-15-2-3-22-18(6-15)9-19(25)13-27-22;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;1-5-7-2-6(3-9)4-10-8(7)12-11-5;/h2-6,8-11,13H,7,12H2,1H3,(H,29,32)(H,28,30,31);1-5,7-9H,6H2,(H,20,21);2,4H,3,9H2,1H3,(H,10,11,12);1H4
• InChIKey: ZHBCPQHWLLHRQF-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 227.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.88
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine?

The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine (CID 162118234) is 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine.

What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine?

The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine is C.Cc1[nH]nc2ncc(CN)cc12.Cc1[nH]nc2ncc(CNC(=O)c3ccnc(Cc4ccc5ncc(Cl)cc5c4)c3)cc12.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.

What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine?

The InChIKey is ZHBCPQHWLLHRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O.C16H11ClN2O2.C8H10N4.CH4/c1-14-21-8-16(11-28-23(21)31-30-14)12-29-24(32)17-4-5-26-20(10-17)7-15-2-3-22-18(6-15)9-19(25)13-27-22;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;1-5-7-2-6(3-9)4-10-8(7)12-11-5;/h2-6,8-11,13H,7,12H2,1H3,(H,29,32)(H,28,30,31);1-5,7-9H,6H2,(H,20,21);2,4H,3,9H2,1H3,(H,10,11,12);1H4.

What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine?

2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine has a molecular weight of 919.88 g/mol, XLogP of 9.32, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloroquinolin-6-yl)methyl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanamine is sourced from PubChem (CID 162118234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).