6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one

C21H24ClN5O2 — CID 58169808

IUPAC6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one
SMILESCOCCNc1nc(C2C(=O)Cc3ccc(Cl)cc32)c2cn(CC(C)C)nc2n1
InChIInChI=1S/C21H24ClN5O2/c1-12(2)10-27-11-16-19(24-21(23-6-7-29-3)25-20(16)26-27)18-15-9-14(22)5-4-13(15)8-17(18)28/h4-5,9,11-12,18H,6-8,10H2,1-3H3,(H,23,25,26)
InChIKeyJEBCWVNCUPGPCU-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.45
Rot. Bonds7

About 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one

6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one (PubChem CID 58169808) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one.

Molecular Properties

Compound Name6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one
PubChem CID58169808
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one
SMILESCOCCNc1nc(C2C(=O)Cc3ccc(Cl)cc32)c2cn(CC(C)C)nc2n1
InChIInChI=1S/C21H24ClN5O2/c1-12(2)10-27-11-16-19(24-21(23-6-7-29-3)25-20(16)26-27)18-15-9-14(22)5-4-13(15)8-17(18)28/h4-5,9,11-12,18H,6-8,10H2,1-3H3,(H,23,25,26)
InChIKeyJEBCWVNCUPGPCU-UHFFFAOYSA-N
XLogP3.45
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one?
The IUPAC name of 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one (CID 58169808) is 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one.
What is the SMILES notation for 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one?
The canonical SMILES for 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one is COCCNc1nc(C2C(=O)Cc3ccc(Cl)cc32)c2cn(CC(C)C)nc2n1.
What is the InChIKey of 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one?
The InChIKey is JEBCWVNCUPGPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-12(2)10-27-11-16-19(24-21(23-6-7-29-3)25-20(16)26-27)18-15-9-14(22)5-4-13(15)8-17(18)28/h4-5,9,11-12,18H,6-8,10H2,1-3H3,(H,23,25,26).
What are the key properties of 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one?
6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one has a molecular weight of 413.91 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[6-(2-methoxyethylamino)-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroinden-2-one is sourced from PubChem (CID 58169808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).