(E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one

C24H18F4N6O3 — CID 145154543

About (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one

(E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one (PubChem CID 145154543) has the molecular formula C24H18F4N6O3 and a molecular weight of 514.44 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one
• PubChem CID: 145154543
• Molecular Formula: C24H18F4N6O3
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.14
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1)nn2[C@@H]1CCN(C(=O)/C=C/O)C1
• InChI: InChI=1S/C24H18F4N6O3/c25-15-9-16(26)20(28)22(19(15)27)37-14-3-1-12(2-4-14)21-18-23(29)30-11-31-24(18)34(32-21)13-5-7-33(10-13)17(36)6-8-35/h1-4,6,8-9,11,13,35H,5,7,10H2,(H2,29,30,31)/b8-6+/t13-/m1/s1
• InChIKey: IEFLZUQFPCNOCZ-STMXVASLSA-N
• XLogP: 4.27
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one (CID 145154543) is (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one?

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1)nn2[C@@H]1CCN(C(=O)/C=C/O)C1.

What is the InChIKey of (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one?

The InChIKey is IEFLZUQFPCNOCZ-STMXVASLSA-N. The full InChI is InChI=1S/C24H18F4N6O3/c25-15-9-16(26)20(28)22(19(15)27)37-14-3-1-12(2-4-14)21-18-23(29)30-11-31-24(18)34(32-21)13-5-7-33(10-13)17(36)6-8-35/h1-4,6,8-9,11,13,35H,5,7,10H2,(H2,29,30,31)/b8-6+/t13-/m1/s1.

What are the key properties of (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one?

(E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one has a molecular weight of 514.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-3-[4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 145154543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).