1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H25FN6O — CID 137261300

IUPAC1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(C)C(CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H25FN6O/c1-19(2,3)26-16-14(10-22-26)17(27)24-18(23-16)21-11-15(25(4)5)12-6-8-13(20)9-7-12/h6-10,15H,11H2,1-5H3,(H2,21,23,24,27)
InChIKeyKIBHDZZSNGCFHK-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.73
Rot. Bonds5

About 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261300) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261300
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(C)C(CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H25FN6O/c1-19(2,3)26-16-14(10-22-26)17(27)24-18(23-16)21-11-15(25(4)5)12-6-8-13(20)9-7-12/h6-10,15H,11H2,1-5H3,(H2,21,23,24,27)
InChIKeyKIBHDZZSNGCFHK-UHFFFAOYSA-N
XLogP2.73
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-6-[[2-fluoro-1-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138031414
1-tert-butyl-6-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260781
1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261133
1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137249009
1-tert-butyl-6-[2-(2-methoxyphenyl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261684
1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275533
1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260732
1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167780240
1-tert-butyl-6-[(2-hydroxy-1-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272755
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260895
1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269837

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261300) is 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CN(C)C(CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)c1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KIBHDZZSNGCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O/c1-19(2,3)26-16-14(10-22-26)17(27)24-18(23-16)21-11-15(25(4)5)12-6-8-13(20)9-7-12/h6-10,15H,11H2,1-5H3,(H2,21,23,24,27).
What are the key properties of 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 372.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).