6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide

C49H39ClN16O2 — CID 91430825

About 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide

6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 91430825) has the molecular formula C49H39ClN16O2 and a molecular weight of 919.41 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 91430825
• Molecular Formula: C49H39ClN16O2
• Molecular Weight: 919.41 g/mol
• Exact Mass: 918.31
• IUPAC Name: 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: Cc1nc(NC(=O)c2cc(-c3cccc(Cc4nc(NC(=O)c5cc(-c6ccc(Cl)cc6)nc6c5c(C)nn6C)nc(-c5ccccn5)n4)c3)nc3c2cnn3C(C)C)nc(-c2ccccn2)n1
• InChI: InChI=1S/C49H39ClN16O2/c1-26(2)66-44-35(25-53-66)33(46(67)62-48-55-28(4)54-42(60-48)36-13-6-8-19-51-36)23-39(56-44)31-12-10-11-29(21-31)22-40-58-43(37-14-7-9-20-52-37)61-49(59-40)63-47(68)34-24-38(30-15-17-32(50)18-16-30)57-45-41(34)27(3)64-65(45)5/h6-21,23-26H,22H2,1-5H3,(H,54,55,60,62,67)(H,58,59,61,63,68)
• InChIKey: CBDSCTNQMZIIEV-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 222.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.41
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide (CID 91430825) is 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nc(NC(=O)c2cc(-c3cccc(Cc4nc(NC(=O)c5cc(-c6ccc(Cl)cc6)nc6c5c(C)nn6C)nc(-c5ccccn5)n4)c3)nc3c2cnn3C(C)C)nc(-c2ccccn2)n1.

What is the InChIKey of 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is CBDSCTNQMZIIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39ClN16O2/c1-26(2)66-44-35(25-53-66)33(46(67)62-48-55-28(4)54-42(60-48)36-13-6-8-19-51-36)23-39(56-44)31-12-10-11-29(21-31)22-40-58-43(37-14-7-9-20-52-37)61-49(59-40)63-47(68)34-24-38(30-15-17-32(50)18-16-30)57-45-41(34)27(3)64-65(45)5/h6-21,23-26H,22H2,1-5H3,(H,54,55,60,62,67)(H,58,59,61,63,68).

What are the key properties of 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide?

6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 919.41 g/mol, XLogP of 8.49, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-1,3-dimethyl-N-[4-[[3-[4-[(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)carbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 91430825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).