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

C27H24N8O2 — CID 146482917

IUPAC1-[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
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(-c4noc(-c5ccccc5)n4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H24N8O2/c1-2-21(36)34-14-6-9-20(15-34)35-26-22(24(28)29-16-30-26)23(32-35)17-10-12-18(13-11-17)25-31-27(37-33-25)19-7-4-3-5-8-19/h2-5,7-8,10-13,16,20H,1,6,9,14-15H2,(H2,28,29,30)
InChIKeyBDXHFRALNYKXTO-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.14
Rot. Bonds5

About 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

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 (PubChem CID 146482917) has the molecular formula C27H24N8O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146482917
Molecular FormulaC27H24N8O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Name1-[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
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(-c4noc(-c5ccccc5)n4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H24N8O2/c1-2-21(36)34-14-6-9-20(15-34)35-26-22(24(28)29-16-30-26)23(32-35)17-10-12-18(13-11-17)25-31-27(37-33-25)19-7-4-3-5-8-19/h2-5,7-8,10-13,16,20H,1,6,9,14-15H2,(H2,28,29,30)
InChIKeyBDXHFRALNYKXTO-UHFFFAOYSA-N
XLogP4.14
TPSA128.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
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-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 158821524
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-[(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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCCC(n2nc(-c3ccc(-c4noc(-c5ccccc5)n4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 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?
The InChIKey is BDXHFRALNYKXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2/c1-2-21(36)34-14-6-9-20(15-34)35-26-22(24(28)29-16-30-26)23(32-35)17-10-12-18(13-11-17)25-31-27(37-33-25)19-7-4-3-5-8-19/h2-5,7-8,10-13,16,20H,1,6,9,14-15H2,(H2,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 492.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146482917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).