N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide

C15H20N6O3S2 — CID 137268704

IUPACN-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCNS(=O)(=O)c3cccs3)nc21
InChIInChI=1S/C15H20N6O3S2/c1-15(2,3)21-12-10(9-17-21)13(22)20-14(19-12)16-6-7-18-26(23,24)11-5-4-8-25-11/h4-5,8-9,18H,6-7H2,1-3H3,(H2,16,19,20,22)
InChIKeyYYMSJNQARPHUPK-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.33
Rot. Bonds6

About N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide

N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide (PubChem CID 137268704) has the molecular formula C15H20N6O3S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide
PubChem CID137268704
Molecular FormulaC15H20N6O3S2
Molecular Weight396.50 g/mol
Exact Mass396.10
IUPAC NameN-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCNS(=O)(=O)c3cccs3)nc21
InChIInChI=1S/C15H20N6O3S2/c1-15(2,3)21-12-10(9-17-21)13(22)20-14(19-12)16-6-7-18-26(23,24)11-5-4-8-25-11/h4-5,8-9,18H,6-7H2,1-3H3,(H2,16,19,20,22)
InChIKeyYYMSJNQARPHUPK-UHFFFAOYSA-N
XLogP1.33
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261036
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 137261014
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
N-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397375
1-tert-butyl-6-[(2-hydroxy-1-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272755
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-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261164
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264589
1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269837
N-[2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133472879

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide (CID 137268704) is N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide is CC(C)(C)n1ncc2c(=O)[nH]c(NCCNS(=O)(=O)c3cccs3)nc21.
What is the InChIKey of N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide?
The InChIKey is YYMSJNQARPHUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3S2/c1-15(2,3)21-12-10(9-17-21)13(22)20-14(19-12)16-6-7-18-26(23,24)11-5-4-8-25-11/h4-5,8-9,18H,6-7H2,1-3H3,(H2,16,19,20,22).
What are the key properties of N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide?
N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide has a molecular weight of 396.50 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 137268704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).