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

C26H24N6O2 — CID 122597770

IUPAC1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H24N6O2/c1-2-21(33)31-14-6-9-20(15-31)32-26-22(25(27)28-16-29-26)23(30-32)17-10-12-19(13-11-17)24(34)18-7-4-3-5-8-18/h2-5,7-8,10-13,16,20H,1,6,9,14-15H2,(H2,27,28,29)/t20-/m1/s1
InChIKeyXOLPOLBSEFIZED-HXUWFJFHSA-N
MW452.52 g/mol
LogP3.66
Rot. Bonds5

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

1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122597770) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID122597770
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H24N6O2/c1-2-21(33)31-14-6-9-20(15-31)32-26-22(25(27)28-16-29-26)23(30-32)17-10-12-19(13-11-17)24(34)18-7-4-3-5-8-18/h2-5,7-8,10-13,16,20H,1,6,9,14-15H2,(H2,27,28,29)/t20-/m1/s1
InChIKeyXOLPOLBSEFIZED-HXUWFJFHSA-N
XLogP3.66
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[4-amino-3-(4-anilinophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 159753157
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
1-[3-[4-amino-3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 146482917
1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 86290684
1-[(3R)-3-[4-amino-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 71450151
1-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193
1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 158821524
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethene;methane;yttrium
CID 159771130
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde
CID 145010941
1-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 78137211
1-[3-[4-amino-3-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 144847051

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XOLPOLBSEFIZED-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-2-21(33)31-14-6-9-20(15-31)32-26-22(25(27)28-16-29-26)23(30-32)17-10-12-19(13-11-17)24(34)18-7-4-3-5-8-18/h2-5,7-8,10-13,16,20H,1,6,9,14-15H2,(H2,27,28,29)/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 452.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122597770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).