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

C28H28Cl2N6O — CID 70690924

IUPAC3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Nc1ncnc2c1c(-c1ccc3cc(OCc4ccc(Cl)cc4)ccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C28H27ClN6O.ClH/c29-23-6-1-19(2-7-23)16-36-24-8-5-20-13-22(4-3-21(20)14-24)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18;/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33);1H
InChIKeyIKXUDXNNRYLKCI-UHFFFAOYSA-N
MW535.48 g/mol
LogP5.88
Rot. Bonds6

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

3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70690924) has the molecular formula C28H28Cl2N6O and a molecular weight of 535.48 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID70690924
Molecular FormulaC28H28Cl2N6O
Molecular Weight535.48 g/mol
Exact Mass534.17
IUPAC Name3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Nc1ncnc2c1c(-c1ccc3cc(OCc4ccc(Cl)cc4)ccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C28H27ClN6O.ClH/c29-23-6-1-19(2-7-23)16-36-24-8-5-20-13-22(4-3-21(20)14-24)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18;/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33);1H
InChIKeyIKXUDXNNRYLKCI-UHFFFAOYSA-N
XLogP5.88
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70690924) is 3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is Cl.Nc1ncnc2c1c(-c1ccc3cc(OCc4ccc(Cl)cc4)ccc3c1)nn2CC1CCNCC1.
What is the InChIKey of 3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is IKXUDXNNRYLKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O.ClH/c29-23-6-1-19(2-7-23)16-36-24-8-5-20-13-22(4-3-21(20)14-24)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18;/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33);1H.
What are the key properties of 3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 535.48 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70690924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).