4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

C22H21ClN6O — CID 122458605

IUPAC4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2ccncn2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C22H21ClN6O/c1-13(2)15-4-6-16(7-5-15)27-22(30)18-10-25-21-19(20(18)23)14(3)28-29(21)11-17-8-9-24-12-26-17/h4-10,12-13H,11H2,1-3H3,(H,27,30)
InChIKeyZCEYFZJJMWVVFF-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.61
Rot. Bonds5

About 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458605) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458605
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2ccncn2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C22H21ClN6O/c1-13(2)15-4-6-16(7-5-15)27-22(30)18-10-25-21-19(20(18)23)14(3)28-29(21)11-17-8-9-24-12-26-17/h4-10,12-13H,11H2,1-3H3,(H,27,30)
InChIKeyZCEYFZJJMWVVFF-UHFFFAOYSA-N
XLogP4.61
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458605) is 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(Cc2ccncn2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ZCEYFZJJMWVVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-13(2)15-4-6-16(7-5-15)27-22(30)18-10-25-21-19(20(18)23)14(3)28-29(21)11-17-8-9-24-12-26-17/h4-10,12-13H,11H2,1-3H3,(H,27,30).
What are the key properties of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).