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

C22H22ClN6O3+ — CID 163609896

IUPAC4-[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
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cc[nH+]c(C(=O)O)c1
InChIInChI=1S/C22H21ClN6O3/c1-10-15(23)8-14(12(3)29-21-18(11(2)28-29)20(24)26-9-27-21)19(32-4)17(10)13-5-6-25-16(7-13)22(30)31/h5-9,12H,1-4H3,(H,30,31)(H2,24,26,27)/p+1
InChIKeyHEZWCDHPBBEURT-UHFFFAOYSA-O
MW453.91 g/mol
LogP3.48
Rot. Bonds5

About 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

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 (PubChem CID 163609896) has the molecular formula C22H22ClN6O3+ and a molecular weight of 453.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID163609896
Molecular FormulaC22H22ClN6O3+
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name4-[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
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cc[nH+]c(C(=O)O)c1
InChIInChI=1S/C22H21ClN6O3/c1-10-15(23)8-14(12(3)29-21-18(11(2)28-29)20(24)26-9-27-21)19(32-4)17(10)13-5-6-25-16(7-13)22(30)31/h5-9,12H,1-4H3,(H,30,31)(H2,24,26,27)/p+1
InChIKeyHEZWCDHPBBEURT-UHFFFAOYSA-O
XLogP3.48
TPSA130.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cc[nH+]c(C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is HEZWCDHPBBEURT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21ClN6O3/c1-10-15(23)8-14(12(3)29-21-18(11(2)28-29)20(24)26-9-27-21)19(32-4)17(10)13-5-6-25-16(7-13)22(30)31/h5-9,12H,1-4H3,(H,30,31)(H2,24,26,27)/p+1.
What are the key properties of 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?
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 has a molecular weight of 453.91 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163609896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).