N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine

C20H21N6+ — CID 4048845

IUPACN-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1cccc(-n2ncc3c(N(C)CCc4cccc[nH+]4)ncnc32)c1
InChIInChI=1S/C20H20N6/c1-15-6-5-8-17(12-15)26-20-18(13-24-26)19(22-14-23-20)25(2)11-9-16-7-3-4-10-21-16/h3-8,10,12-14H,9,11H2,1-2H3/p+1
InChIKeyXCFHKNGBIXVBSS-UHFFFAOYSA-O
MW345.43 g/mol
LogP2.62
Rot. Bonds5

About N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine

N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 4048845) has the molecular formula C20H21N6+ and a molecular weight of 345.43 g/mol. Its IUPAC name is N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID4048845
Molecular FormulaC20H21N6+
Molecular Weight345.43 g/mol
Exact Mass345.18
IUPAC NameN-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1cccc(-n2ncc3c(N(C)CCc4cccc[nH+]4)ncnc32)c1
InChIInChI=1S/C20H20N6/c1-15-6-5-8-17(12-15)26-20-18(13-24-26)19(22-14-23-20)25(2)11-9-16-7-3-4-10-21-16/h3-8,10,12-14H,9,11H2,1-2H3/p+1
InChIKeyXCFHKNGBIXVBSS-UHFFFAOYSA-O
XLogP2.62
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine (CID 4048845) is N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine is Cc1cccc(-n2ncc3c(N(C)CCc4cccc[nH+]4)ncnc32)c1.
What is the InChIKey of N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is XCFHKNGBIXVBSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N6/c1-15-6-5-8-17(12-15)26-20-18(13-24-26)19(22-14-23-20)25(2)11-9-16-7-3-4-10-21-16/h3-8,10,12-14H,9,11H2,1-2H3/p+1.
What are the key properties of N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine?
N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 345.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylphenyl)-N-(2-pyridin-1-ium-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 4048845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).