N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine

C16H19ClN6O — CID 42671792

IUPACN'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCOCc1nc(NCCN)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C16H19ClN6O/c1-10-14-15(19-7-6-18)20-13(9-24-2)21-16(14)23(22-10)12-5-3-4-11(17)8-12/h3-5,8H,6-7,9,18H2,1-2H3,(H,19,20,21)
InChIKeyWHROEVMYXGFVRM-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.29
Rot. Bonds6

About N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine

N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 42671792) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID42671792
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC NameN'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCOCc1nc(NCCN)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C16H19ClN6O/c1-10-14-15(19-7-6-18)20-13(9-24-2)21-16(14)23(22-10)12-5-3-4-11(17)8-12/h3-5,8H,6-7,9,18H2,1-2H3,(H,19,20,21)
InChIKeyWHROEVMYXGFVRM-UHFFFAOYSA-N
XLogP2.29
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea
CID 42679168
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 42679109
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide
CID 42679116
N'-(3,6-dimethyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 42671783
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine
CID 42679184
N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 42675604
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 42679131
(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42679146
(2-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42679125
N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 42679153
4-chloro-6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 42670620
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 42679144

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine (CID 42671792) is N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine is COCc1nc(NCCN)c2c(C)nn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is WHROEVMYXGFVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-10-14-15(19-7-6-18)20-13(9-24-2)21-16(14)23(22-10)12-5-3-4-11(17)8-12/h3-5,8H,6-7,9,18H2,1-2H3,(H,19,20,21).
What are the key properties of N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine?
N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 346.82 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 42671792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).