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

C17H19F2N5O — CID 137260792

IUPAC1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C17H19F2N5O/c1-9(11-6-5-10(18)7-13(11)19)21-16-22-14-12(15(25)23-16)8-20-24(14)17(2,3)4/h5-9H,1-4H3,(H2,21,22,23,25)
InChIKeyHKMDRNLSRABFRL-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.33
Rot. Bonds3

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

1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137260792) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137260792
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C17H19F2N5O/c1-9(11-6-5-10(18)7-13(11)19)21-16-22-14-12(15(25)23-16)8-20-24(14)17(2,3)4/h5-9H,1-4H3,(H2,21,22,23,25)
InChIKeyHKMDRNLSRABFRL-UHFFFAOYSA-N
XLogP3.33
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.33
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-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137260792) is 1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HKMDRNLSRABFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c1-9(11-6-5-10(18)7-13(11)19)21-16-22-14-12(15(25)23-16)8-20-24(14)17(2,3)4/h5-9H,1-4H3,(H2,21,22,23,25).
What are the key properties of 1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 347.37 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 1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137260792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).