1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

C55H50N8O5 — CID 158888037

IUPAC1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(C)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1
InChIInChI=1S/C29H22N2O4.C26H28N6O/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-3-19(2)31-15-7-8-21(17-31)32-26-24(16-29-32)25(27-18-28-26)30-20-11-13-23(14-12-20)33-22-9-5-4-6-10-22/h2-18H,1,19H2,(H,31,32);3-6,9-14,16,18-19,21H,1,7-8,15,17H2,2H3,(H,27,28,30)/t;19?,21-/m.1/s1
InChIKeyJDWLZQJFAOAYCC-FQUFHEKPSA-N
MW903.06 g/mol
LogP12.46
Rot. Bonds15

About 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (PubChem CID 158888037) has the molecular formula C55H50N8O5 and a molecular weight of 903.06 g/mol. Its IUPAC name is 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
PubChem CID158888037
Molecular FormulaC55H50N8O5
Molecular Weight903.06 g/mol
Exact Mass902.39
IUPAC Name1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(C)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1
InChIInChI=1S/C29H22N2O4.C26H28N6O/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-3-19(2)31-15-7-8-21(17-31)32-26-24(16-29-32)25(27-18-28-26)30-20-11-13-23(14-12-20)33-22-9-5-4-6-10-22/h2-18H,1,19H2,(H,31,32);3-6,9-14,16,18-19,21H,1,7-8,15,17H2,2H3,(H,27,28,30)/t;19?,21-/m.1/s1
InChIKeyJDWLZQJFAOAYCC-FQUFHEKPSA-N
XLogP12.46
TPSA141.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.06
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide 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

N-(4-(1-(4-methoxybenzyl)-3-(5-((4-methylpiperazin-1-yl)methyl)furan-3-yl)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)-3-fluorophenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68512150
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione; (2S)-N-[(1S,3S,4S)-1-benzyl-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide
CID 15955251
5-[4-[[6-Amino-3-(1-piperidin-4-ylpyrazol-4-yl)furo[3,2-c]pyridin-7-yl]oxymethyl]phenyl]-2-benzyl-3-methylpyrimidin-4-one
CID 57812326
7-[(6-Phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-3-(1-piperidin-4-ylpyrazol-4-yl)furo[3,2-c]pyridin-6-amine
CID 57812327
7-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]-3-(1-piperidin-4-ylpyrazol-4-yl)furo[3,2-c]pyridin-6-amine
CID 57812660
7-[(1S)-1-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
CID 57812752
N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]methyl]-5-pyridin-3-ylfuran-2-carboxamide
CID 91080572
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
CID 118623696
(3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
CID 118623905
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118636018
tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118636032
Tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118636038

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
The IUPAC name of 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (CID 158888037) is 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(C)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.
What is the InChIKey of 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
The InChIKey is JDWLZQJFAOAYCC-FQUFHEKPSA-N. The full InChI is InChI=1S/C29H22N2O4.C26H28N6O/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-3-19(2)31-15-7-8-21(17-31)32-26-24(16-29-32)25(27-18-28-26)30-20-11-13-23(14-12-20)33-22-9-5-4-6-10-22/h2-18H,1,19H2,(H,31,32);3-6,9-14,16,18-19,21H,1,7-8,15,17H2,2H3,(H,27,28,30)/t;19?,21-/m.1/s1.
What are the key properties of 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 903.06 g/mol, XLogP of 12.46, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-but-3-en-2-ylpiperidin-3-yl]-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 158888037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).