1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine

C26H31N7 — CID 165406600

IUPAC1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine
SMILESCc1ccc(CNCC2CN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CCN2C)cc1
InChIInChI=1S/C26H31N7/c1-19-4-8-21(9-5-19)14-27-15-23-16-32(13-12-31(23)3)26-24-17-33(30-25(24)28-18-29-26)22-10-6-20(2)7-11-22/h4-11,17-18,23,27H,12-16H2,1-3H3
InChIKeyYNZDGMKCBJVZCZ-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.34
Rot. Bonds6

About 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine

1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine (PubChem CID 165406600) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine
PubChem CID165406600
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine
SMILESCc1ccc(CNCC2CN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CCN2C)cc1
InChIInChI=1S/C26H31N7/c1-19-4-8-21(9-5-19)14-27-15-23-16-32(13-12-31(23)3)26-24-17-33(30-25(24)28-18-29-26)22-10-6-20(2)7-11-22/h4-11,17-18,23,27H,12-16H2,1-3H3
InChIKeyYNZDGMKCBJVZCZ-UHFFFAOYSA-N
XLogP3.34
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine?
The IUPAC name of 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine (CID 165406600) is 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine?
The canonical SMILES for 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine is Cc1ccc(CNCC2CN(c3ncnc4nn(-c5ccc(C)cc5)cc34)CCN2C)cc1.
What is the InChIKey of 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine?
The InChIKey is YNZDGMKCBJVZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7/c1-19-4-8-21(9-5-19)14-27-15-23-16-32(13-12-31(23)3)26-24-17-33(30-25(24)28-18-29-26)22-10-6-20(2)7-11-22/h4-11,17-18,23,27H,12-16H2,1-3H3.
What are the key properties of 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine?
1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine has a molecular weight of 441.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]methanamine is sourced from PubChem (CID 165406600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).