N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide

C28H31N7O4 — CID 129118297

IUPACN-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCN(C(=O)C(O)CO)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C28H31N7O4/c1-17-5-2-3-7-21(17)27(38)30-13-18-8-10-19(11-9-18)24-23-25(29)31-16-32-26(23)35(33-24)20-6-4-12-34(14-20)28(39)22(37)15-36/h2-3,5,7-11,16,20,22,36-37H,4,6,12-15H2,1H3,(H,30,38)(H2,29,31,32)
InChIKeyKQDHBCFMDFJQNQ-UHFFFAOYSA-N
MW529.60 g/mol
LogP1.83
Rot. Bonds7

About N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide

N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide (PubChem CID 129118297) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
PubChem CID129118297
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC NameN-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCN(C(=O)C(O)CO)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C28H31N7O4/c1-17-5-2-3-7-21(17)27(38)30-13-18-8-10-19(11-9-18)24-23-25(29)31-16-32-26(23)35(33-24)20-6-4-12-34(14-20)28(39)22(37)15-36/h2-3,5,7-11,16,20,22,36-37H,4,6,12-15H2,1H3,(H,30,38)(H2,29,31,32)
InChIKeyKQDHBCFMDFJQNQ-UHFFFAOYSA-N
XLogP1.83
TPSA159.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118291
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-dimethylbenzamide
CID 129118285
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-propan-2-ylbenzamide
CID 126717910
N-[[6-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-pyridinyl]methyl]-2-methylbenzamide
CID 157350956
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2-methylbenzamide
CID 129118305
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-difluorobenzamide
CID 118579073
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
CID 147791738
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzamide
CID 118579109
3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one
CID 157073831
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide
CID 118579170
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide (CID 129118297) is N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCN(C(=O)C(O)CO)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
The InChIKey is KQDHBCFMDFJQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-17-5-2-3-7-21(17)27(38)30-13-18-8-10-19(11-9-18)24-23-25(29)31-16-32-26(23)35(33-24)20-6-4-12-34(14-20)28(39)22(37)15-36/h2-3,5,7-11,16,20,22,36-37H,4,6,12-15H2,1H3,(H,30,38)(H2,29,31,32).
What are the key properties of N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide has a molecular weight of 529.60 g/mol, XLogP of 1.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 129118297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).