4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine

C18H22N6 — CID 3240623

IUPAC4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)c1ccc(-c2nc(N3CCCC3)nc3n[nH]c(N)c23)cc1
InChIInChI=1S/C18H22N6/c1-11(2)12-5-7-13(8-6-12)15-14-16(19)22-23-17(14)21-18(20-15)24-9-3-4-10-24/h5-8,11H,3-4,9-10H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyKJOCHJANJPLZNU-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.33
Rot. Bonds3

About 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine

4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 3240623) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID3240623
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)c1ccc(-c2nc(N3CCCC3)nc3n[nH]c(N)c23)cc1
InChIInChI=1S/C18H22N6/c1-11(2)12-5-7-13(8-6-12)15-14-16(19)22-23-17(14)21-18(20-15)24-9-3-4-10-24/h5-8,11H,3-4,9-10H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyKJOCHJANJPLZNU-UHFFFAOYSA-N
XLogP3.33
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 3240623) is 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine is CC(C)c1ccc(-c2nc(N3CCCC3)nc3n[nH]c(N)c23)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is KJOCHJANJPLZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-11(2)12-5-7-13(8-6-12)15-14-16(19)22-23-17(14)21-18(20-15)24-9-3-4-10-24/h5-8,11H,3-4,9-10H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 322.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 3240623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).