3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid

C22H23ClN6O3 — CID 161354687

IUPAC3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid
SMILESCOc1cccc(C)c1C1N=CC(Cl)=CC1(C(=O)O)C(C)n1nc(C)c2c(N)ncnc21
InChIInChI=1S/C22H23ClN6O3/c1-11-6-5-7-15(32-4)16(11)18-22(21(30)31,8-14(23)9-25-18)13(3)29-20-17(12(2)28-29)19(24)26-10-27-20/h5-10,13,18H,1-4H3,(H,30,31)(H2,24,26,27)
InChIKeyVOJNXUMKPFJEJS-UHFFFAOYSA-N
MW454.92 g/mol
LogP3.61
Rot. Bonds5

About 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid

3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid (PubChem CID 161354687) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid
PubChem CID161354687
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid
SMILESCOc1cccc(C)c1C1N=CC(Cl)=CC1(C(=O)O)C(C)n1nc(C)c2c(N)ncnc21
InChIInChI=1S/C22H23ClN6O3/c1-11-6-5-7-15(32-4)16(11)18-22(21(30)31,8-14(23)9-25-18)13(3)29-20-17(12(2)28-29)19(24)26-10-27-20/h5-10,13,18H,1-4H3,(H,30,31)(H2,24,26,27)
InChIKeyVOJNXUMKPFJEJS-UHFFFAOYSA-N
XLogP3.61
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpropanamide
CID 172690470
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridin-1-ium-2-carboxylic acid
CID 163609896
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
CID 144548012
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 89420684
1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 172840638
[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
CID 144865805
N-[[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
CID 126717878
(1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol
CID 134823438
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one
CID 144865817
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 89425144
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide
CID 123503444
1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one
CID 160878440

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid (CID 161354687) is 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid is COc1cccc(C)c1C1N=CC(Cl)=CC1(C(=O)O)C(C)n1nc(C)c2c(N)ncnc21.
What is the InChIKey of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is VOJNXUMKPFJEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-11-6-5-7-15(32-4)16(11)18-22(21(30)31,8-14(23)9-25-18)13(3)29-20-17(12(2)28-29)19(24)26-10-27-20/h5-10,13,18H,1-4H3,(H,30,31)(H2,24,26,27).
What are the key properties of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid?
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 454.92 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 161354687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).