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

C28H27ClN6O — CID 53344796

IUPAC3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C28H27ClN6O/c29-23-3-1-2-19(12-23)16-36-24-7-6-20-13-22(5-4-21(20)14-24)26-25-27(30)32-17-33-28(25)35(34-26)15-18-8-10-31-11-9-18/h1-7,12-14,17-18,31H,8-11,15-16H2,(H2,30,32,33)
InChIKeyNRRBFJRUKPITFY-UHFFFAOYSA-N
MW499.02 g/mol
LogP5.46
Rot. Bonds6

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

3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53344796) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53344796
Molecular FormulaC28H27ClN6O
Molecular Weight499.02 g/mol
Exact Mass498.19
IUPAC Name3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C28H27ClN6O/c29-23-3-1-2-19(12-23)16-36-24-7-6-20-13-22(5-4-21(20)14-24)26-25-27(30)32-17-33-28(25)35(34-26)15-18-8-10-31-11-9-18/h1-7,12-14,17-18,31H,8-11,15-16H2,(H2,30,32,33)
InChIKeyNRRBFJRUKPITFY-UHFFFAOYSA-N
XLogP5.46
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.02
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53344796) is 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1.
What is the InChIKey of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NRRBFJRUKPITFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O/c29-23-3-1-2-19(12-23)16-36-24-7-6-20-13-22(5-4-21(20)14-24)26-25-27(30)32-17-33-28(25)35(34-26)15-18-8-10-31-11-9-18/h1-7,12-14,17-18,31H,8-11,15-16H2,(H2,30,32,33).
What are the key properties of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 499.02 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53344796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).