N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide

C16H22N6O — CID 71223393

IUPACN-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCC1
InChIInChI=1S/C16H22N6O/c23-16(12-4-3-5-12)20-14-13-10-19-22(15(13)18-11-17-14)9-8-21-6-1-2-7-21/h10-12H,1-9H2,(H,17,18,20,23)
InChIKeyMOSADMOJFKTQEP-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.66
Rot. Bonds5

About N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide

N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide (PubChem CID 71223393) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide
PubChem CID71223393
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC NameN-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCC1
InChIInChI=1S/C16H22N6O/c23-16(12-4-3-5-12)20-14-13-10-19-22(15(13)18-11-17-14)9-8-21-6-1-2-7-21/h10-12H,1-9H2,(H,17,18,20,23)
InChIKeyMOSADMOJFKTQEP-UHFFFAOYSA-N
XLogP1.66
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide?
The IUPAC name of N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide (CID 71223393) is N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide is O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCC1.
What is the InChIKey of N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide?
The InChIKey is MOSADMOJFKTQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c23-16(12-4-3-5-12)20-14-13-10-19-22(15(13)18-11-17-14)9-8-21-6-1-2-7-21/h10-12H,1-9H2,(H,17,18,20,23).
What are the key properties of N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide?
N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclobutanecarboxamide is sourced from PubChem (CID 71223393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).