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

C25H22ClN5O — CID 53345021

IUPAC3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
InChIKeyMGARWHQGMCYTAL-UHFFFAOYSA-N
MW443.94 g/mol
LogP6.04
Rot. Bonds5

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

3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345021) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53345021
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
InChIKeyMGARWHQGMCYTAL-UHFFFAOYSA-N
XLogP6.04
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 53345021) is 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21.
What is the InChIKey of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MGARWHQGMCYTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 443.94 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).