1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one

C20H24N6O2 — CID 59686676

IUPAC1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1[nH]n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C20H24N6O2/c27-19-17-13-21-20(23-18(17)26(24-19)16-3-1-2-4-16)22-14-5-7-15(8-6-14)25-9-11-28-12-10-25/h5-8,13,16H,1-4,9-12H2,(H,24,27)(H,21,22,23)
InChIKeyNESBVBBVKUDXFD-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.81
Rot. Bonds4

About 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one

1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 59686676) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID59686676
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESO=c1[nH]n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C20H24N6O2/c27-19-17-13-21-20(23-18(17)26(24-19)16-3-1-2-4-16)22-14-5-7-15(8-6-14)25-9-11-28-12-10-25/h5-8,13,16H,1-4,9-12H2,(H,24,27)(H,21,22,23)
InChIKeyNESBVBBVKUDXFD-UHFFFAOYSA-N
XLogP2.81
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one (CID 59686676) is 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one is O=c1[nH]n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12.
What is the InChIKey of 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NESBVBBVKUDXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c27-19-17-13-21-20(23-18(17)26(24-19)16-3-1-2-4-16)22-14-5-7-15(8-6-14)25-9-11-28-12-10-25/h5-8,13,16H,1-4,9-12H2,(H,24,27)(H,21,22,23).
What are the key properties of 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one?
1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 380.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 59686676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).