2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide

C18H21N5O2 — CID 3235621

IUPAC2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1
InChIInChI=1S/C18H21N5O2/c1-12-5-7-13(8-6-12)21-15(24)10-22-11-19-16-14(17(22)25)9-20-23(16)18(2,3)4/h5-9,11H,10H2,1-4H3,(H,21,24)
InChIKeyLLDHFCMHBWIXND-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.30
Rot. Bonds3

About 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide

2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide (PubChem CID 3235621) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide
PubChem CID3235621
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1
InChIInChI=1S/C18H21N5O2/c1-12-5-7-13(8-6-12)21-15(24)10-22-11-19-16-14(17(22)25)9-20-23(16)18(2,3)4/h5-9,11H,10H2,1-4H3,(H,21,24)
InChIKeyLLDHFCMHBWIXND-UHFFFAOYSA-N
XLogP2.30
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Benzyl-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CID 135566500
1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
1,5-dihydro-1-phenyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135408735
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869427
6-[(3s,4s)-1-Benzyl-4-Methylpyrrolidin-3-Yl]-1-(1-Methylethyl)-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566501
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869416
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-phenylurea
CID 135869419
1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869420
1-(4-benzylphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869422

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide (CID 3235621) is 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1.
What is the InChIKey of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is LLDHFCMHBWIXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12-5-7-13(8-6-12)21-15(24)10-22-11-19-16-14(17(22)25)9-20-23(16)18(2,3)4/h5-9,11H,10H2,1-4H3,(H,21,24).
What are the key properties of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide?
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 339.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3235621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).