1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone

C25H28N6O — CID 130446198

IUPAC1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H28N6O/c1-16(18-10-12-30(13-11-18)17(2)32)31-25-23(24(26)27-15-28-25)22(29-31)14-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,15-16,18H,10-14H2,1-2H3,(H2,26,27,28)
InChIKeyLABYPRPHSIHWSQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.97
Rot. Bonds4

About 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 130446198) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID130446198
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H28N6O/c1-16(18-10-12-30(13-11-18)17(2)32)31-25-23(24(26)27-15-28-25)22(29-31)14-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,15-16,18H,10-14H2,1-2H3,(H2,26,27,28)
InChIKeyLABYPRPHSIHWSQ-UHFFFAOYSA-N
XLogP3.97
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone (CID 130446198) is 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(C)n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is LABYPRPHSIHWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-16(18-10-12-30(13-11-18)17(2)32)31-25-23(24(26)27-15-28-25)22(29-31)14-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,15-16,18H,10-14H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 428.54 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 130446198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).