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

C18H23N5OS — CID 137275533

IUPAC1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)Sc1ccccc1
InChIInChI=1S/C18H23N5OS/c1-12(25-13-8-6-5-7-9-13)10-19-17-21-15-14(16(24)22-17)11-20-23(15)18(2,3)4/h5-9,11-12H,10H2,1-4H3,(H2,19,21,22,24)
InChIKeyBDWFEPLINMNXPR-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.47
Rot. Bonds5

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

1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137275533) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137275533
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)Sc1ccccc1
InChIInChI=1S/C18H23N5OS/c1-12(25-13-8-6-5-7-9-13)10-19-17-21-15-14(16(24)22-17)11-20-23(15)18(2,3)4/h5-9,11-12H,10H2,1-4H3,(H2,19,21,22,24)
InChIKeyBDWFEPLINMNXPR-UHFFFAOYSA-N
XLogP3.47
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261133
1-tert-butyl-6-[2-(2-methoxyphenyl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261684
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-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167780240
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-hydroxy-1-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272755
1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269837
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
1-tert-butyl-6-[(4-hydroxy-1-phenylbutyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137249045
N-[1-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 137268396
1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262946
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137275533) is 1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)Sc1ccccc1.
What is the InChIKey of 1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BDWFEPLINMNXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-12(25-13-8-6-5-7-9-13)10-19-17-21-15-14(16(24)22-17)11-20-23(15)18(2,3)4/h5-9,11-12H,10H2,1-4H3,(H2,19,21,22,24).
What are the key properties of 1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 357.48 g/mol, XLogP of 3.47, 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-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137275533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).