1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide

C26H28N6O3S — CID 165406575

IUPAC1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(S(C)(=O)=O)cc5)C4)ncnc3n2)cc1
InChIInChI=1S/C26H28N6O3S/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(12-8-19)36(2,34)35/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)
InChIKeyRGMDZARKXXWNDS-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.06
Rot. Bonds6

About 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide

1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 165406575) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide
PubChem CID165406575
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Name1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(S(C)(=O)=O)cc5)C4)ncnc3n2)cc1
InChIInChI=1S/C26H28N6O3S/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(12-8-19)36(2,34)35/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)
InChIKeyRGMDZARKXXWNDS-UHFFFAOYSA-N
XLogP3.06
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide (CID 165406575) is 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(S(C)(=O)=O)cc5)C4)ncnc3n2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is RGMDZARKXXWNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(12-8-19)36(2,34)35/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33).
What are the key properties of 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide?
1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 165406575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).