1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H28N6O — CID 53346433

IUPAC1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C24H28N6O/c1-2-11-31-20-6-5-17-12-19(4-3-18(17)13-20)22-21-23(25)27-15-28-24(21)30(29-22)14-16-7-9-26-10-8-16/h3-6,12-13,15-16,26H,2,7-11,14H2,1H3,(H2,25,27,28)
InChIKeyMKWIGRVAGAAHEM-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.02
Rot. Bonds6

About 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53346433) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53346433
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C24H28N6O/c1-2-11-31-20-6-5-17-12-19(4-3-18(17)13-20)22-21-23(25)27-15-28-24(21)30(29-22)14-16-7-9-26-10-8-16/h3-6,12-13,15-16,26H,2,7-11,14H2,1H3,(H2,25,27,28)
InChIKeyMKWIGRVAGAAHEM-UHFFFAOYSA-N
XLogP4.02
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53346433) is 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MKWIGRVAGAAHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-2-11-31-20-6-5-17-12-19(4-3-18(17)13-20)22-21-23(25)27-15-28-24(21)30(29-22)14-16-7-9-26-10-8-16/h3-6,12-13,15-16,26H,2,7-11,14H2,1H3,(H2,25,27,28).
What are the key properties of 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 416.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-4-ylmethyl)-3-(6-propoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53346433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).