1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H19BrClN5O — CID 71745299

IUPAC1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H19BrClN5O/c1-29-17-4-2-3-14(9-17)10-24-20-18-11-27-28(21(18)26-13-25-20)12-19(23)15-5-7-16(22)8-6-15/h2-9,11,13,19H,10,12H2,1H3,(H,24,25,26)
InChIKeyNUUVDLXJSUQIGF-UHFFFAOYSA-N
MW472.77 g/mol
LogP5.19
Rot. Bonds7

About 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71745299) has the molecular formula C21H19BrClN5O and a molecular weight of 472.77 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71745299
Molecular FormulaC21H19BrClN5O
Molecular Weight472.77 g/mol
Exact Mass471.05
IUPAC Name1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H19BrClN5O/c1-29-17-4-2-3-14(9-17)10-24-20-18-11-27-28(21(18)26-13-25-20)12-19(23)15-5-7-16(22)8-6-15/h2-9,11,13,19H,10,12H2,1H3,(H,24,25,26)
InChIKeyNUUVDLXJSUQIGF-UHFFFAOYSA-N
XLogP5.19
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.77
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71748017
1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 52951669
6,7,8-trimethoxy-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine
CID 18796791
1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72721627
N-[(3-methoxyphenyl)methyl]-3-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 7424163
1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 71745496
1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 86574506
1-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 86808230
1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene
CID 79434768
1-benzyl-N-(2,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4897823
N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 65027355
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 17401866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 71745299) is 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NUUVDLXJSUQIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O/c1-29-17-4-2-3-14(9-17)10-24-20-18-11-27-28(21(18)26-13-25-20)12-19(23)15-5-7-16(22)8-6-15/h2-9,11,13,19H,10,12H2,1H3,(H,24,25,26).
What are the key properties of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 472.77 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71745299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).