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

C25H23Cl2N5O — CID 70697141

IUPAC3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCC(C)n1nc(-c2ccc3cc(OCc4ccccc4Cl)ccc3c2)c2c(N)ncnc21.Cl
InChIInChI=1S/C25H22ClN5O.ClH/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)18-8-7-17-12-20(10-9-16(17)11-18)32-13-19-5-3-4-6-21(19)26;/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29);1H
InChIKeyKRSMJPJHKLMTJL-UHFFFAOYSA-N
MW480.40 g/mol
LogP6.46
Rot. Bonds5

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

3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70697141) has the molecular formula C25H23Cl2N5O and a molecular weight of 480.40 g/mol. Its IUPAC name is 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID70697141
Molecular FormulaC25H23Cl2N5O
Molecular Weight480.40 g/mol
Exact Mass479.13
IUPAC Name3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCC(C)n1nc(-c2ccc3cc(OCc4ccccc4Cl)ccc3c2)c2c(N)ncnc21.Cl
InChIInChI=1S/C25H22ClN5O.ClH/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)18-8-7-17-12-20(10-9-16(17)11-18)32-13-19-5-3-4-6-21(19)26;/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29);1H
InChIKeyKRSMJPJHKLMTJL-UHFFFAOYSA-N
XLogP6.46
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70697141) is 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is CC(C)n1nc(-c2ccc3cc(OCc4ccccc4Cl)ccc3c2)c2c(N)ncnc21.Cl.
What is the InChIKey of 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is KRSMJPJHKLMTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O.ClH/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)18-8-7-17-12-20(10-9-16(17)11-18)32-13-19-5-3-4-6-21(19)26;/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29);1H.
What are the key properties of 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 480.40 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70697141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).