N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide

C26H29N7O4S — CID 69205800

IUPACN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1N(C(C)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H29N7O4S/c1-16(34)32(18-5-7-20(8-6-18)38(3,35)36)21-9-4-17(14-22(21)37-2)24-23-25(27)29-15-30-26(23)33(31-24)19-10-12-28-13-11-19/h4-9,14-15,19,28H,10-13H2,1-3H3,(H2,27,29,30)
InChIKeyOJEFLJJGGMJIRJ-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.10
Rot. Bonds6

About N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide

N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 69205800) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide
PubChem CID69205800
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1N(C(C)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H29N7O4S/c1-16(34)32(18-5-7-20(8-6-18)38(3,35)36)21-9-4-17(14-22(21)37-2)24-23-25(27)29-15-30-26(23)33(31-24)19-10-12-28-13-11-19/h4-9,14-15,19,28H,10-13H2,1-3H3,(H2,27,29,30)
InChIKeyOJEFLJJGGMJIRJ-UHFFFAOYSA-N
XLogP3.10
TPSA145.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 22347372
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 159666405
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1,2-oxazole-5-carboxamide
CID 22347301
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methylpyridine-3-carboxamide
CID 22347206
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
CID 22346979
4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 91065816
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide
CID 22347196
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348
N-[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
CID 46179759
4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine
CID 70166315
N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
1-cyclopentyl-3-(4-ethoxy-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905296

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide (CID 69205800) is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide is COc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1N(C(C)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is OJEFLJJGGMJIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-16(34)32(18-5-7-20(8-6-18)38(3,35)36)21-9-4-17(14-22(21)37-2)24-23-25(27)29-15-30-26(23)33(31-24)19-10-12-28-13-11-19/h4-9,14-15,19,28H,10-13H2,1-3H3,(H2,27,29,30).
What are the key properties of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide?
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 535.63 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 69205800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).