4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C20H16Cl2N6O — CID 122457249

IUPAC4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)ncn1
InChIInChI=1S/C20H16Cl2N6O/c1-11-7-15(25-10-24-11)9-28-19-17(12(2)27-28)18(22)16(8-23-19)20(29)26-14-5-3-13(21)4-6-14/h3-8,10H,9H2,1-2H3,(H,26,29)
InChIKeyZJQGZTZAPWZNJK-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.45
Rot. Bonds4

About 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457249) has the molecular formula C20H16Cl2N6O and a molecular weight of 427.30 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457249
Molecular FormulaC20H16Cl2N6O
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Name4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)ncn1
InChIInChI=1S/C20H16Cl2N6O/c1-11-7-15(25-10-24-11)9-28-19-17(12(2)27-28)18(22)16(8-23-19)20(29)26-14-5-3-13(21)4-6-14/h3-8,10H,9H2,1-2H3,(H,26,29)
InChIKeyZJQGZTZAPWZNJK-UHFFFAOYSA-N
XLogP4.45
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457249) is 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1cc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)ncn1.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ZJQGZTZAPWZNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O/c1-11-7-15(25-10-24-11)9-28-19-17(12(2)27-28)18(22)16(8-23-19)20(29)26-14-5-3-13(21)4-6-14/h3-8,10H,9H2,1-2H3,(H,26,29).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 427.30 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methylpyrimidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).