1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H22FN5O2 — CID 137261646

IUPAC1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1c(C(C)Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)oc2ccc(F)cc12
InChIInChI=1S/C20H22FN5O2/c1-10-13-8-12(21)6-7-15(13)28-16(10)11(2)23-19-24-17-14(18(27)25-19)9-22-26(17)20(3,4)5/h6-9,11H,1-5H3,(H2,23,24,25,27)
InChIKeyCOGUIZMVDWUMTM-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.24
Rot. Bonds3

About 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261646) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261646
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1c(C(C)Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)oc2ccc(F)cc12
InChIInChI=1S/C20H22FN5O2/c1-10-13-8-12(21)6-7-15(13)28-16(10)11(2)23-19-24-17-14(18(27)25-19)9-22-26(17)20(3,4)5/h6-9,11H,1-5H3,(H2,23,24,25,27)
InChIKeyCOGUIZMVDWUMTM-UHFFFAOYSA-N
XLogP4.24
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-6-[1-(2,4-difluorophenyl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260792
1-tert-butyl-6-[[2-fluoro-1-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138031414
6-[(2E)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylidene]hydrazinyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167931784
1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261300
1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262946
1-tert-butyl-6-[1-(1-phenyltriazol-4-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137270739
(2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide
CID 138044160
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-hydroxy-1-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272755
1-tert-butyl-6-[2-(2-methoxyphenyl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261684
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
N-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]azetidine-1-carboxamide
CID 95333207

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261646) is 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1c(C(C)Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)oc2ccc(F)cc12.
What is the InChIKey of 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is COGUIZMVDWUMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-10-13-8-12(21)6-7-15(13)28-16(10)11(2)23-19-24-17-14(18(27)25-19)9-22-26(17)20(3,4)5/h6-9,11H,1-5H3,(H2,23,24,25,27).
What are the key properties of 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 383.43 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).