1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H25N5O — CID 137269837

IUPAC1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NC(Cc3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C23H25N5O/c1-23(2,3)28-20-18(15-24-28)21(29)27-22(26-20)25-19(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4-13,15,19H,14H2,1-3H3,(H2,25,26,27,29)
InChIKeyKCJOTVMACULEDZ-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.27
Rot. Bonds5

About 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137269837) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137269837
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NC(Cc3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C23H25N5O/c1-23(2,3)28-20-18(15-24-28)21(29)27-22(26-20)25-19(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4-13,15,19H,14H2,1-3H3,(H2,25,26,27,29)
InChIKeyKCJOTVMACULEDZ-UHFFFAOYSA-N
XLogP4.27
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137269837) is 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NC(Cc3ccccc3)c3ccccc3)nc21.
What is the InChIKey of 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KCJOTVMACULEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-23(2,3)28-20-18(15-24-28)21(29)27-22(26-20)25-19(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4-13,15,19H,14H2,1-3H3,(H2,25,26,27,29).
What are the key properties of 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 387.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137269837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).