5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C15H16ClN5O2 — CID 165390938

IUPAC5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cc(CCl)ccc1Cn1nc(C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H16ClN5O2/c1-8-12-13(14(22)19-15(17)18-12)21(20-8)7-10-4-3-9(6-16)5-11(10)23-2/h3-5H,6-7H2,1-2H3,(H3,17,18,19,22)
InChIKeyMDYDYPGSZVXGSH-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.81
Rot. Bonds4

About 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 165390938) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID165390938
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cc(CCl)ccc1Cn1nc(C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H16ClN5O2/c1-8-12-13(14(22)19-15(17)18-12)21(20-8)7-10-4-3-9(6-16)5-11(10)23-2/h3-5H,6-7H2,1-2H3,(H3,17,18,19,22)
InChIKeyMDYDYPGSZVXGSH-UHFFFAOYSA-N
XLogP1.81
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681440
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
7-N-butyl-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 170155848
7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171548694
2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136591126
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370775
1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813239
tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 156813056
4-(chloromethyl)-2-methoxy-1-[(2-methylphenyl)methyl]benzene
CID 22408155
[4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785930

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 165390938) is 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is COc1cc(CCl)ccc1Cn1nc(C)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MDYDYPGSZVXGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c1-8-12-13(14(22)19-15(17)18-12)21(20-8)7-10-4-3-9(6-16)5-11(10)23-2/h3-5H,6-7H2,1-2H3,(H3,17,18,19,22).
What are the key properties of 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 333.78 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 165390938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).