1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H33N7 — CID 50795453

IUPAC1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccccc1CNc1nc(N2CCC(N3CCCCC3)CC2)nc2c1cnn2C
InChIInChI=1S/C24H33N7/c1-18-8-4-5-9-19(18)16-25-22-21-17-26-29(2)23(21)28-24(27-22)31-14-10-20(11-15-31)30-12-6-3-7-13-30/h4-5,8-9,17,20H,3,6-7,10-16H2,1-2H3,(H,25,27,28)
InChIKeyKCWFAFJJQJLEDU-UHFFFAOYSA-N
MW419.58 g/mol
LogP3.74
Rot. Bonds5

About 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 50795453) has the molecular formula C24H33N7 and a molecular weight of 419.58 g/mol. Its IUPAC name is 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID50795453
Molecular FormulaC24H33N7
Molecular Weight419.58 g/mol
Exact Mass419.28
IUPAC Name1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccccc1CNc1nc(N2CCC(N3CCCCC3)CC2)nc2c1cnn2C
InChIInChI=1S/C24H33N7/c1-18-8-4-5-9-19(18)16-25-22-21-17-26-29(2)23(21)28-24(27-22)31-14-10-20(11-15-31)30-12-6-3-7-13-30/h4-5,8-9,17,20H,3,6-7,10-16H2,1-2H3,(H,25,27,28)
InChIKeyKCWFAFJJQJLEDU-UHFFFAOYSA-N
XLogP3.74
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 50795453) is 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccccc1CNc1nc(N2CCC(N3CCCCC3)CC2)nc2c1cnn2C.
What is the InChIKey of 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KCWFAFJJQJLEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7/c1-18-8-4-5-9-19(18)16-25-22-21-17-26-29(2)23(21)28-24(27-22)31-14-10-20(11-15-31)30-12-6-3-7-13-30/h4-5,8-9,17,20H,3,6-7,10-16H2,1-2H3,(H,25,27,28).
What are the key properties of 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 419.58 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 50795453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).