5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

C22H28N6O2 — CID 126742239

IUPAC5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1[nH]nc2nc(C(=O)O)c(C3CCCCC3)c(-c3cnc(N(C)C)nc3)c12
InChIInChI=1S/C22H28N6O2/c1-12(2)18-17-15(14-10-23-22(24-11-14)28(3)4)16(13-8-6-5-7-9-13)19(21(29)30)25-20(17)27-26-18/h10-13H,5-9H2,1-4H3,(H,29,30)(H,25,26,27)
InChIKeyBRCMPUPCJMWAQP-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.35
Rot. Bonds5

About 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid (PubChem CID 126742239) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
PubChem CID126742239
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1[nH]nc2nc(C(=O)O)c(C3CCCCC3)c(-c3cnc(N(C)C)nc3)c12
InChIInChI=1S/C22H28N6O2/c1-12(2)18-17-15(14-10-23-22(24-11-14)28(3)4)16(13-8-6-5-7-9-13)19(21(29)30)25-20(17)27-26-18/h10-13H,5-9H2,1-4H3,(H,29,30)(H,25,26,27)
InChIKeyBRCMPUPCJMWAQP-UHFFFAOYSA-N
XLogP4.35
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dicyclohexyl-5-phenyl-2,4,6-tri(propan-2-yl)benzene
CID 175032315
4-amino-N-cycloheptyl-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62075731
3-[cyclohexyl(methyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270971
5-chloro-2-cyclohexylpyrimidine-4-carboxylic acid
CID 82168565
6-formyl-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 175831987
5-[3-(azetidin-3-yl)-1-cyclohexylpyrazol-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 126743229
1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082
2-amino-5-cycloheptyl-1H-imidazole-4-carboxylic acid
CID 105480565
2-[methyl(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienyl)amino]pyrimidine-5-carboxylic acid
CID 25190044
5-cyclohexyloxy-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085600
6-amino-5-cyclopropyl-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 84686698
[4-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 92618212

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid (CID 126742239) is 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid is CC(C)c1[nH]nc2nc(C(=O)O)c(C3CCCCC3)c(-c3cnc(N(C)C)nc3)c12.
What is the InChIKey of 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid?
The InChIKey is BRCMPUPCJMWAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-12(2)18-17-15(14-10-23-22(24-11-14)28(3)4)16(13-8-6-5-7-9-13)19(21(29)30)25-20(17)27-26-18/h10-13H,5-9H2,1-4H3,(H,29,30)(H,25,26,27).
What are the key properties of 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid?
5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid has a molecular weight of 408.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-[2-(dimethylamino)pyrimidin-5-yl]-3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).