N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C23H22ClN5O — CID 59633481

IUPACN-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C23H22ClN5O/c1-23(2,3)29-21-19(18(28-29)13-15-8-7-11-17(24)12-15)20(25-14-26-21)27-22(30)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3,(H,25,26,27,30)
InChIKeyHGNQIJMAXDVHAZ-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.08
Rot. Bonds4

About N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 59633481) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
PubChem CID59633481
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC NameN-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C23H22ClN5O/c1-23(2,3)29-21-19(18(28-29)13-15-8-7-11-17(24)12-15)20(25-14-26-21)27-22(30)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3,(H,25,26,27,30)
InChIKeyHGNQIJMAXDVHAZ-UHFFFAOYSA-N
XLogP5.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
CID 163677119
N-[3-[(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-methylbenzamide;1-[3-[(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea;N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-methylbenzamide;N-[4-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-methylbenzamide;N-[4-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-4-methylbenzamide;1-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-(3-methylphenyl)urea;methane
CID 158900073
1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 24864850
N'-[5-amino-6-(2-benzoylhydrazinyl)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19150628
N-(9-benzyl-8-oxo-7H-purin-6-yl)benzamide
CID 10450244
N-(1-benzyl-5-cyanoimidazol-4-yl)-3-chlorobenzamide
CID 11724600
1-tert-butyl-5-[(3-chlorobenzoyl)amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001419
N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide
CID 174164210
1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-tert-butyl-3-N-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine;1-tert-butyl-3-[(3-fluoro-5-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[(3-chlorophenyl)methyl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-N-(3-chlorophenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine;3-[(3-fluoro-5-methylphenyl)methyl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 158037733
3-chloro-N-[1-[(3-chlorophenyl)methyl]-5-cyanoimidazol-4-yl]benzamide
CID 139986469
N'-[5-amino-6-(ethylamino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19135280
N-[3-[[4-amino-1-(cyclopropylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methyl]phenyl]-3-methylbenzamide
CID 58506750

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 59633481) is N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is CC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The InChIKey is HGNQIJMAXDVHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-23(2,3)29-21-19(18(28-29)13-15-8-7-11-17(24)12-15)20(25-14-26-21)27-22(30)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3,(H,25,26,27,30).
What are the key properties of N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 419.92 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 59633481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).