4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide

C17H22N6O3S — CID 137261014

IUPAC4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C17H22N6O3S/c1-17(2,3)23-14-13(10-20-23)15(24)22-16(21-14)19-9-11-5-7-12(8-6-11)27(25,26)18-4/h5-8,10,18H,9H2,1-4H3,(H2,19,21,22,24)
InChIKeyNVNPVWRBWMOORI-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.39
Rot. Bonds5

About 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide

4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide (PubChem CID 137261014) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
PubChem CID137261014
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C17H22N6O3S/c1-17(2,3)23-14-13(10-20-23)15(24)22-16(21-14)19-9-11-5-7-12(8-6-11)27(25,26)18-4/h5-8,10,18H,9H2,1-4H3,(H2,19,21,22,24)
InChIKeyNVNPVWRBWMOORI-UHFFFAOYSA-N
XLogP1.39
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260895
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-ethylbenzamide
CID 137261141
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
1-tert-butyl-6-[(6-propan-2-yloxy-3-pyridinyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261196
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-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261097
1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261233
1-tert-butyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260949
N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide
CID 137274748
3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 137261176

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide (CID 137261014) is 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide?
The InChIKey is NVNPVWRBWMOORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-17(2,3)23-14-13(10-20-23)15(24)22-16(21-14)19-9-11-5-7-12(8-6-11)27(25,26)18-4/h5-8,10,18H,9H2,1-4H3,(H2,19,21,22,24).
What are the key properties of 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide?
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 137261014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).