(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

C28H26N8O2 — CID 25095805

IUPAC(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/c2cnc[nH]2)C1
InChIInChI=1S/C28H26N8O2/c29-27-25-26(19-8-11-23(12-9-19)38-22-6-2-1-3-7-22)34-36(28(25)33-18-32-27)21-5-4-14-35(16-21)24(37)13-10-20-15-30-17-31-20/h1-3,6-13,15,17-18,21H,4-5,14,16H2,(H,30,31)(H2,29,32,33)/b13-10+
InChIKeyHDANHRSDLMCNQU-JLHYYAGUSA-N
MW506.57 g/mol
LogP4.47
Rot. Bonds6

About (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (PubChem CID 25095805) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
PubChem CID25095805
Molecular FormulaC28H26N8O2
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Name(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/c2cnc[nH]2)C1
InChIInChI=1S/C28H26N8O2/c29-27-25-26(19-8-11-23(12-9-19)38-22-6-2-1-3-7-22)34-36(28(25)33-18-32-27)21-5-4-14-35(16-21)24(37)13-10-20-15-30-17-31-20/h1-3,6-13,15,17-18,21H,4-5,14,16H2,(H,30,31)(H2,29,32,33)/b13-10+
InChIKeyHDANHRSDLMCNQU-JLHYYAGUSA-N
XLogP4.47
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (CID 25095805) is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/c2cnc[nH]2)C1.
What is the InChIKey of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The InChIKey is HDANHRSDLMCNQU-JLHYYAGUSA-N. The full InChI is InChI=1S/C28H26N8O2/c29-27-25-26(19-8-11-23(12-9-19)38-22-6-2-1-3-7-22)34-36(28(25)33-18-32-27)21-5-4-14-35(16-21)24(37)13-10-20-15-30-17-31-20/h1-3,6-13,15,17-18,21H,4-5,14,16H2,(H,30,31)(H2,29,32,33)/b13-10+.
What are the key properties of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one has a molecular weight of 506.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 25095805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).