1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C15H16ClN5O2 — CID 4100004

IUPAC1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOC(CNc1ncnc2c1cnn2-c1ccc(Cl)cc1)OC
InChIInChI=1S/C15H16ClN5O2/c1-22-13(23-2)8-17-14-12-7-20-21(15(12)19-9-18-14)11-5-3-10(16)4-6-11/h3-7,9,13H,8H2,1-2H3,(H,17,18,19)
InChIKeyKSBQLGSNGOQNHJ-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.50
Rot. Bonds6

About 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 4100004) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID4100004
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOC(CNc1ncnc2c1cnn2-c1ccc(Cl)cc1)OC
InChIInChI=1S/C15H16ClN5O2/c1-22-13(23-2)8-17-14-12-7-20-21(15(12)19-9-18-14)11-5-3-10(16)4-6-11/h3-7,9,13H,8H2,1-2H3,(H,17,18,19)
InChIKeyKSBQLGSNGOQNHJ-UHFFFAOYSA-N
XLogP2.50
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 4100004) is 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine is COC(CNc1ncnc2c1cnn2-c1ccc(Cl)cc1)OC.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KSBQLGSNGOQNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c1-22-13(23-2)8-17-14-12-7-20-21(15(12)19-9-18-14)11-5-3-10(16)4-6-11/h3-7,9,13H,8H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 333.78 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 4100004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).