1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C18H18ClN7 — CID 7172937

IUPAC1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Cl)cc1-n1ncc2c(NCCCn3ccnc3)ncnc21
InChIInChI=1S/C18H18ClN7/c1-13-3-4-14(19)9-16(13)26-18-15(10-24-26)17(22-11-23-18)21-5-2-7-25-8-6-20-12-25/h3-4,6,8-12H,2,5,7H2,1H3,(H,21,22,23)
InChIKeyDEJIQYXAXGDDTM-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.48
Rot. Bonds6

About 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 7172937) has the molecular formula C18H18ClN7 and a molecular weight of 367.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID7172937
Molecular FormulaC18H18ClN7
Molecular Weight367.84 g/mol
Exact Mass367.13
IUPAC Name1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Cl)cc1-n1ncc2c(NCCCn3ccnc3)ncnc21
InChIInChI=1S/C18H18ClN7/c1-13-3-4-14(19)9-16(13)26-18-15(10-24-26)17(22-11-23-18)21-5-2-7-25-8-6-20-12-25/h3-4,6,8-12H,2,5,7H2,1H3,(H,21,22,23)
InChIKeyDEJIQYXAXGDDTM-UHFFFAOYSA-N
XLogP3.48
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 7172937) is 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(Cl)cc1-n1ncc2c(NCCCn3ccnc3)ncnc21.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DEJIQYXAXGDDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7/c1-13-3-4-14(19)9-16(13)26-18-15(10-24-26)17(22-11-23-18)21-5-2-7-25-8-6-20-12-25/h3-4,6,8-12H,2,5,7H2,1H3,(H,21,22,23).
What are the key properties of 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 367.84 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 7172937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).