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

C25H27N7O — CID 165406527

IUPACN-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CCN2)cc1
InChIInChI=1S/C25H27N7O/c1-17-3-7-19(8-4-17)13-27-25(33)22-15-31(12-11-26-22)24-21-14-32(30-23(21)28-16-29-24)20-9-5-18(2)6-10-20/h3-10,14,16,22,26H,11-13,15H2,1-2H3,(H,27,33)
InChIKeyVLQOQXJIWUFXRP-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.53
Rot. Bonds5

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

N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 165406527) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
PubChem CID165406527
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC NameN-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CCN2)cc1
InChIInChI=1S/C25H27N7O/c1-17-3-7-19(8-4-17)13-27-25(33)22-15-31(12-11-26-22)24-21-14-32(30-23(21)28-16-29-24)20-9-5-18(2)6-10-20/h3-10,14,16,22,26H,11-13,15H2,1-2H3,(H,27,33)
InChIKeyVLQOQXJIWUFXRP-UHFFFAOYSA-N
XLogP2.53
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide (CID 165406527) is N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CCN2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The InChIKey is VLQOQXJIWUFXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-17-3-7-19(8-4-17)13-27-25(33)22-15-31(12-11-26-22)24-21-14-32(30-23(21)28-16-29-24)20-9-5-18(2)6-10-20/h3-10,14,16,22,26H,11-13,15H2,1-2H3,(H,27,33).
What are the key properties of N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?
N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 165406527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).