3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide

C25H28N6O2 — CID 137261176

IUPAC3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(CNc3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)c2)cc1
InChIInChI=1S/C25H28N6O2/c1-16-8-10-17(11-9-16)13-26-22(32)19-7-5-6-18(12-19)14-27-24-29-21-20(23(33)30-24)15-28-31(21)25(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,26,32)(H2,27,29,30,33)
InChIKeyDAXACAFACBTNHQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.73
Rot. Bonds6

About 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide

3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 137261176) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID137261176
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(CNc3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)c2)cc1
InChIInChI=1S/C25H28N6O2/c1-16-8-10-17(11-9-16)13-26-22(32)19-7-5-6-18(12-19)14-27-24-29-21-20(23(33)30-24)15-28-31(21)25(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,26,32)(H2,27,29,30,33)
InChIKeyDAXACAFACBTNHQ-UHFFFAOYSA-N
XLogP3.73
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-ethylbenzamide
CID 137261141
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
N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide
CID 137261208
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide
CID 137274748
N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide
CID 137261469
1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261097
6-[(3-methylphenyl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274759
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-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261233
1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258216

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide (CID 137261176) is 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cccc(CNc3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)c2)cc1.
What is the InChIKey of 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is DAXACAFACBTNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16-8-10-17(11-9-16)13-26-22(32)19-7-5-6-18(12-19)14-27-24-29-21-20(23(33)30-24)15-28-31(21)25(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,26,32)(H2,27,29,30,33).
What are the key properties of 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide?
3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 137261176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).