1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H19F2N5O — CID 146129018

IUPAC1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(Cc1cc(F)cc(F)c1)c1nc2c(cnn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C17H19F2N5O/c1-17(2,3)24-14-13(8-20-24)15(25)22-16(21-14)23(4)9-10-5-11(18)7-12(19)6-10/h5-8H,9H2,1-4H3,(H,21,22,25)
InChIKeyDYGCVAXQAAPFKK-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.79
Rot. Bonds3

About 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146129018) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146129018
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(Cc1cc(F)cc(F)c1)c1nc2c(cnn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C17H19F2N5O/c1-17(2,3)24-14-13(8-20-24)15(25)22-16(21-14)23(4)9-10-5-11(18)7-12(19)6-10/h5-8H,9H2,1-4H3,(H,21,22,25)
InChIKeyDYGCVAXQAAPFKK-UHFFFAOYSA-N
XLogP2.79
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 146129018) is 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CN(Cc1cc(F)cc(F)c1)c1nc2c(cnn2C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DYGCVAXQAAPFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c1-17(2,3)24-14-13(8-20-24)15(25)22-16(21-14)23(4)9-10-5-11(18)7-12(19)6-10/h5-8H,9H2,1-4H3,(H,21,22,25).
What are the key properties of 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 347.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[(3,5-difluorophenyl)methyl-methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).