1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H23N9O2 — CID 177375143

IUPAC1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn5ncnc5c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H23N9O2/c1-2-21(35)32-10-3-4-17(13-32)34-25-22(24(26)28-14-29-25)23(31-34)16-5-7-18(8-6-16)36-19-9-11-33-20(12-19)27-15-30-33/h2,5-9,11-12,14-15,17H,1,3-4,10,13H2,(H2,26,28,29)/t17-/m1/s1
InChIKeyBCCINWGAZNJYCR-QGZVFWFLSA-N
MW481.52 g/mol
LogP3.26
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 177375143) has the molecular formula C25H23N9O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]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-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID177375143
Molecular FormulaC25H23N9O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn5ncnc5c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H23N9O2/c1-2-21(35)32-10-3-4-17(13-32)34-25-22(24(26)28-14-29-25)23(31-34)16-5-7-18(8-6-16)36-19-9-11-33-20(12-19)27-15-30-33/h2,5-9,11-12,14-15,17H,1,3-4,10,13H2,(H2,26,28,29)/t17-/m1/s1
InChIKeyBCCINWGAZNJYCR-QGZVFWFLSA-N
XLogP3.26
TPSA129.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ibrutinib
CID 24821094
Rilzabrutinib
CID 73388818
Atuzabrutinib
CID 73438222
Ibrutinib N-desacryloyl impurity
CID 58223272
Ibrutinib Racemate
CID 16126651
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-3-(4-phenoxyphenyl)-
CID 6539953
Methyl substituted pyrazole, 27
CID 23648674
Ibrutinib, (S)-
CID 24821023
(S,E)-2-(2-((4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)pyrrolidine-1-carbonyl)-4-methyl-4-(methyl(oxetan-3-yl)amino)pent-2-enenitrile
CID 73389638
Pci 29732
CID 22347110
Methyl substituted pyrazole, 28
CID 23648676
(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one
CID 73441661

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]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-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 177375143) is 1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]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-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]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-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn5ncnc5c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BCCINWGAZNJYCR-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23N9O2/c1-2-21(35)32-10-3-4-17(13-32)34-25-22(24(26)28-14-29-25)23(31-34)16-5-7-18(8-6-16)36-19-9-11-33-20(12-19)27-15-30-33/h2,5-9,11-12,14-15,17H,1,3-4,10,13H2,(H2,26,28,29)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 481.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177375143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).