(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile

C36H42FN9O2 — CID 73388976

IUPAC(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile
SMILESC[C@@H]1CN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)C[C@H](C)N1C
InChIInChI=1S/C36H42FN9O2/c1-23-19-45(20-24(2)43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/b25-17+/t23-,24+,26-/m1/s1
InChIKeyZKIWYNDTGRBYQF-XFQLKDJXSA-N
MW651.79 g/mol
LogP5.42
Rot. Bonds7

About (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile (PubChem CID 73388976) has the molecular formula C36H42FN9O2 and a molecular weight of 651.79 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile
PubChem CID73388976
Molecular FormulaC36H42FN9O2
Molecular Weight651.79 g/mol
Exact Mass651.34
IUPAC Name(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile
SMILESC[C@@H]1CN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)C[C@H](C)N1C
InChIInChI=1S/C36H42FN9O2/c1-23-19-45(20-24(2)43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/b25-17+/t23-,24+,26-/m1/s1
InChIKeyZKIWYNDTGRBYQF-XFQLKDJXSA-N
XLogP5.42
TPSA129.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile?
The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile (CID 73388976) is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile.
What is the SMILES notation for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile?
The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile is C[C@@H]1CN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)C[C@H](C)N1C.
What is the InChIKey of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile?
The InChIKey is ZKIWYNDTGRBYQF-XFQLKDJXSA-N. The full InChI is InChI=1S/C36H42FN9O2/c1-23-19-45(20-24(2)43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/b25-17+/t23-,24+,26-/m1/s1.
What are the key properties of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile?
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile has a molecular weight of 651.79 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 73388976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).