1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H20ClN5 — CID 17017502

IUPAC1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCCCc4ccccc4)ncnc32)cc1Cl
InChIInChI=1S/C21H20ClN5/c1-15-9-10-17(12-19(15)22)27-21-18(13-26-27)20(24-14-25-21)23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,23,24,25)
InChIKeyQIBDWTIBXUTERW-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.82
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 17017502) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID17017502
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCCCc4ccccc4)ncnc32)cc1Cl
InChIInChI=1S/C21H20ClN5/c1-15-9-10-17(12-19(15)22)27-21-18(13-26-27)20(24-14-25-21)23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,23,24,25)
InChIKeyQIBDWTIBXUTERW-UHFFFAOYSA-N
XLogP4.82
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 17017502) is 1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(NCCCc4ccccc4)ncnc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QIBDWTIBXUTERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-15-9-10-17(12-19(15)22)27-21-18(13-26-27)20(24-14-25-21)23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,23,24,25).
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 377.88 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17017502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).