1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H21N5O3 — CID 137264589

IUPAC1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3COc4ccccc4O3)nc21
InChIInChI=1S/C18H21N5O3/c1-18(2,3)23-15-12(9-20-23)16(24)22-17(21-15)19-8-11-10-25-13-6-4-5-7-14(13)26-11/h4-7,9,11H,8,10H2,1-3H3,(H2,19,21,22,24)
InChIKeyFETHCWZZSSXJLW-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.13
Rot. Bonds3

About 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137264589) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137264589
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3COc4ccccc4O3)nc21
InChIInChI=1S/C18H21N5O3/c1-18(2,3)23-15-12(9-20-23)16(24)22-17(21-15)19-8-11-10-25-13-6-4-5-7-14(13)26-11/h4-7,9,11H,8,10H2,1-3H3,(H2,19,21,22,24)
InChIKeyFETHCWZZSSXJLW-UHFFFAOYSA-N
XLogP2.13
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-6-[(4-methylmorpholin-2-yl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264504
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
2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N-(cyclopropylmethyl)acetamide
CID 137262172
1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275533
1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261091
N-[1-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 137268396
6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261425
1-tert-butyl-6-[2-(2-methoxyphenyl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261684
N-tert-butyl-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 137260856
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-[(4-hydroxy-1-phenylbutyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137249045

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137264589) is 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCC3COc4ccccc4O3)nc21.
What is the InChIKey of 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FETHCWZZSSXJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-18(2,3)23-15-12(9-20-23)16(24)22-17(21-15)19-8-11-10-25-13-6-4-5-7-14(13)26-11/h4-7,9,11H,8,10H2,1-3H3,(H2,19,21,22,24).
What are the key properties of 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 355.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137264589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).