1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H22N6O — CID 175142062

IUPAC1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(C#Cc3cccc4ccccc34)c3c(N)ncnc32)C1
InChIInChI=1S/C25H22N6O/c1-2-22(32)30-14-6-10-19(15-30)31-25-23(24(26)27-16-28-25)21(29-31)13-12-18-9-5-8-17-7-3-4-11-20(17)18/h2-5,7-9,11,16,19H,1,6,10,14-15H2,(H2,26,27,28)
InChIKeyZTMSDOJWMBTQJC-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.31
Rot. Bonds2

About 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175142062) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID175142062
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(C#Cc3cccc4ccccc34)c3c(N)ncnc32)C1
InChIInChI=1S/C25H22N6O/c1-2-22(32)30-14-6-10-19(15-30)31-25-23(24(26)27-16-28-25)21(29-31)13-12-18-9-5-8-17-7-3-4-11-20(17)18/h2-5,7-9,11,16,19H,1,6,10,14-15H2,(H2,26,27,28)
InChIKeyZTMSDOJWMBTQJC-UHFFFAOYSA-N
XLogP3.31
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[4-amino-3-(3-phenylmethoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496659
1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496727
1-[(3R)-3-[4-amino-3-(3-piperidin-1-ylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496714
1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175016674
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide
CID 141496692
1-[3-[4-amino-3-[3-(3-chloro-2-fluorophenoxy)prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175018855
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide
CID 175019262
1-[(3R)-3-[4-amino-3-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496674
1-[3-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 135219177
N-[3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-4-methoxybenzenesulfonamide
CID 141496664
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 175142062) is 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(C#Cc3cccc4ccccc34)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZTMSDOJWMBTQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-2-22(32)30-14-6-10-19(15-30)31-25-23(24(26)27-16-28-25)21(29-31)13-12-18-9-5-8-17-7-3-4-11-20(17)18/h2-5,7-9,11,16,19H,1,6,10,14-15H2,(H2,26,27,28).
What are the key properties of 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 422.49 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175142062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).