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

C28H31N7O2 — CID 129118291

IUPACN-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
SMILESCCC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H31N7O2/c1-3-23(36)34-14-6-8-21(16-34)35-27-24(26(29)31-17-32-27)25(33-35)20-12-10-19(11-13-20)15-30-28(37)22-9-5-4-7-18(22)2/h4-5,7,9-13,17,21H,3,6,8,14-16H2,1-2H3,(H,30,37)(H2,29,31,32)
InChIKeyKJDVMKXXOOASAS-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.89
Rot. Bonds6

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

N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide (PubChem CID 129118291) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
PubChem CID129118291
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
SMILESCCC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H31N7O2/c1-3-23(36)34-14-6-8-21(16-34)35-27-24(26(29)31-17-32-27)25(33-35)20-12-10-19(11-13-20)15-30-28(37)22-9-5-4-7-18(22)2/h4-5,7,9-13,17,21H,3,6,8,14-16H2,1-2H3,(H,30,37)(H2,29,31,32)
InChIKeyKJDVMKXXOOASAS-UHFFFAOYSA-N
XLogP3.89
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(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]-2-ethoxybenzamide
CID 126717887
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-propan-2-ylbenzamide
CID 126717910
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
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]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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide (CID 129118291) is N-[[4-[4-amino-1-(1-propanoylpiperidin-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-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide is CCC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
The InChIKey is KJDVMKXXOOASAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-3-23(36)34-14-6-8-21(16-34)35-27-24(26(29)31-17-32-27)25(33-35)20-12-10-19(11-13-20)15-30-28(37)22-9-5-4-7-18(22)2/h4-5,7,9-13,17,21H,3,6,8,14-16H2,1-2H3,(H,30,37)(H2,29,31,32).
What are the key properties of N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide has a molecular weight of 497.60 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 129118291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).