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

C19H16ClN5 — CID 7205418

IUPACN-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1Cl
InChIInChI=1S/C19H16ClN5/c1-13-7-8-15(9-17(13)20)25-19-16(11-24-25)18(22-12-23-19)21-10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,21,22,23)
InChIKeyMRAYGTSVKBKSKP-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.39
Rot. Bonds4

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

N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 7205418) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID7205418
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC NameN-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1Cl
InChIInChI=1S/C19H16ClN5/c1-13-7-8-15(9-17(13)20)25-19-16(11-24-25)18(22-12-23-19)21-10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,21,22,23)
InChIKeyMRAYGTSVKBKSKP-UHFFFAOYSA-N
XLogP4.39
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 7205418) is N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1Cl.
What is the InChIKey of N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MRAYGTSVKBKSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c1-13-7-8-15(9-17(13)20)25-19-16(11-24-25)18(22-12-23-19)21-10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,21,22,23).
What are the key properties of N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 349.83 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 7205418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).