N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine

C17H19ClN6 — CID 50795113

IUPACN-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccccc3Cl)nc(N3CCCC3)nc21
InChIInChI=1S/C17H19ClN6/c1-23-16-13(11-20-23)15(19-10-12-6-2-3-7-14(12)18)21-17(22-16)24-8-4-5-9-24/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,21,22)
InChIKeyPDGBPAMHYLUPDF-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.23
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 50795113) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID50795113
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC NameN-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccccc3Cl)nc(N3CCCC3)nc21
InChIInChI=1S/C17H19ClN6/c1-23-16-13(11-20-23)15(19-10-12-6-2-3-7-14(12)18)21-17(22-16)24-8-4-5-9-24/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,21,22)
InChIKeyPDGBPAMHYLUPDF-UHFFFAOYSA-N
XLogP3.23
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 50795113) is N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCc3ccccc3Cl)nc(N3CCCC3)nc21.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PDGBPAMHYLUPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-23-16-13(11-20-23)15(19-10-12-6-2-3-7-14(12)18)21-17(22-16)24-8-4-5-9-24/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,21,22).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 342.83 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 50795113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).