(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile

C34H37FN8O3 — CID 73388564

IUPAC(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile
SMILESCCN(C1COC1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C34H37FN8O3/c1-4-42(24-19-45-20-24)34(2,3)16-22(17-36)33(44)41-14-8-9-23(18-41)43-32-29(31(37)38-21-39-32)30(40-43)27-13-12-26(15-28(27)35)46-25-10-6-5-7-11-25/h5-7,10-13,15-16,21,23-24H,4,8-9,14,18-20H2,1-3H3,(H2,37,38,39)/b22-16+/t23-/m1/s1
InChIKeyFMEWHTMZZYPJGN-PLJYQOKSSA-N
MW624.72 g/mol
LogP5.12
Rot. Bonds9

About (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile (PubChem CID 73388564) has the molecular formula C34H37FN8O3 and a molecular weight of 624.72 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-[ethyl(oxetan-3-yl)amino]-4-methylpent-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-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile
PubChem CID73388564
Molecular FormulaC34H37FN8O3
Molecular Weight624.72 g/mol
Exact Mass624.30
IUPAC Name(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile
SMILESCCN(C1COC1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C34H37FN8O3/c1-4-42(24-19-45-20-24)34(2,3)16-22(17-36)33(44)41-14-8-9-23(18-41)43-32-29(31(37)38-21-39-32)30(40-43)27-13-12-26(15-28(27)35)46-25-10-6-5-7-11-25/h5-7,10-13,15-16,21,23-24H,4,8-9,14,18-20H2,1-3H3,(H2,37,38,39)/b22-16+/t23-/m1/s1
InChIKeyFMEWHTMZZYPJGN-PLJYQOKSSA-N
XLogP5.12
TPSA135.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 55.12
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'}

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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-[ethyl(oxetan-3-yl)amino]-4-methylpent-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-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile (CID 73388564) is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[ethyl(oxetan-3-yl)amino]-4-methylpent-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-[ethyl(oxetan-3-yl)amino]-4-methylpent-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-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile is CCN(C1COC1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.
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-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile?
The InChIKey is FMEWHTMZZYPJGN-PLJYQOKSSA-N. The full InChI is InChI=1S/C34H37FN8O3/c1-4-42(24-19-45-20-24)34(2,3)16-22(17-36)33(44)41-14-8-9-23(18-41)43-32-29(31(37)38-21-39-32)30(40-43)27-13-12-26(15-28(27)35)46-25-10-6-5-7-11-25/h5-7,10-13,15-16,21,23-24H,4,8-9,14,18-20H2,1-3H3,(H2,37,38,39)/b22-16+/t23-/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-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile?
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile has a molecular weight of 624.72 g/mol, XLogP of 5.12, 9 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-[ethyl(oxetan-3-yl)amino]-4-methylpent-2-enenitrile is sourced from PubChem (CID 73388564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).