1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C19H15ClIN5 — CID 71745496

IUPAC1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(I)cc1
InChIInChI=1S/C19H15ClIN5/c20-17(13-6-8-14(21)9-7-13)11-26-19-16(10-24-26)18(22-12-23-19)25-15-4-2-1-3-5-15/h1-10,12,17H,11H2,(H,22,23,25)
InChIKeyKYMAYNPDUQDNMU-UHFFFAOYSA-N
MW475.72 g/mol
LogP5.15
Rot. Bonds5

About 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine

1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71745496) has the molecular formula C19H15ClIN5 and a molecular weight of 475.72 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71745496
Molecular FormulaC19H15ClIN5
Molecular Weight475.72 g/mol
Exact Mass475.01
IUPAC Name1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(I)cc1
InChIInChI=1S/C19H15ClIN5/c20-17(13-6-8-14(21)9-7-13)11-26-19-16(10-24-26)18(22-12-23-19)25-15-4-2-1-3-5-15/h1-10,12,17H,11H2,(H,22,23,25)
InChIKeyKYMAYNPDUQDNMU-UHFFFAOYSA-N
XLogP5.15
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 1390944
1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 52951669
1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71748017
1-benzyl-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 711559
N-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 930210
3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 905007
1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71745299
N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 23655683
1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 118725878
1-benzyl-N-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 1069524
N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 65027355
2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine
CID 4975424

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 71745496) is 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine is ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(I)cc1.
What is the InChIKey of 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KYMAYNPDUQDNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClIN5/c20-17(13-6-8-14(21)9-7-13)11-26-19-16(10-24-26)18(22-12-23-19)25-15-4-2-1-3-5-15/h1-10,12,17H,11H2,(H,22,23,25).
What are the key properties of 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 475.72 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71745496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).