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

C26H28N6O2 — CID 50819661

IUPACN-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIInChI=1S/C26H28N6O2/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(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)
InChIKeyGXMOJHFTBNRRGM-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.67
Rot. Bonds6

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

N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 50819661) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID50819661
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIInChI=1S/C26H28N6O2/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(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)
InChIKeyGXMOJHFTBNRRGM-UHFFFAOYSA-N
XLogP3.67
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 50819661) is N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is COc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is GXMOJHFTBNRRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/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(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 50819661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).