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

C34H36FN9O3 — CID 73389144

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-(4-methyl-3-oxopiperazin-1-yl)pent-2-enenitrile
SMILESCN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1=O
InChIInChI=1S/C34H36FN9O3/c1-34(2,43-15-14-41(3)28(45)20-43)17-22(18-36)33(46)42-13-7-8-23(19-42)44-32-29(31(37)38-21-39-32)30(40-44)26-12-11-25(16-27(26)35)47-24-9-5-4-6-10-24/h4-6,9-12,16-17,21,23H,7-8,13-15,19-20H2,1-3H3,(H2,37,38,39)/b22-17+/t23-/m1/s1
InChIKeySGXVGVKVFFHVGS-YHBLIXGUSA-N
MW637.72 g/mol
LogP4.17
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-(4-methyl-3-oxopiperazin-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-(4-methyl-3-oxopiperazin-1-yl)pent-2-enenitrile (PubChem CID 73389144) has the molecular formula C34H36FN9O3 and a molecular weight of 637.72 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-methyl-4-(4-methyl-3-oxopiperazin-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-(4-methyl-3-oxopiperazin-1-yl)pent-2-enenitrile
PubChem CID73389144
Molecular FormulaC34H36FN9O3
Molecular Weight637.72 g/mol
Exact Mass637.29
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-(4-methyl-3-oxopiperazin-1-yl)pent-2-enenitrile
SMILESCN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1=O
InChIInChI=1S/C34H36FN9O3/c1-34(2,43-15-14-41(3)28(45)20-43)17-22(18-36)33(46)42-13-7-8-23(19-42)44-32-29(31(37)38-21-39-32)30(40-44)26-12-11-25(16-27(26)35)47-24-9-5-4-6-10-24/h4-6,9-12,16-17,21,23H,7-8,13-15,19-20H2,1-3H3,(H2,37,38,39)/b22-17+/t23-/m1/s1
InChIKeySGXVGVKVFFHVGS-YHBLIXGUSA-N
XLogP4.17
TPSA146.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.72
LogP ≤ 54.17
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-(4-methyl-3-oxopiperazin-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-(4-methyl-3-oxopiperazin-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-(4-methyl-3-oxopiperazin-1-yl)pent-2-enenitrile (CID 73389144) 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-(4-methyl-3-oxopiperazin-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-(4-methyl-3-oxopiperazin-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-(4-methyl-3-oxopiperazin-1-yl)pent-2-enenitrile is CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1=O.
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-(4-methyl-3-oxopiperazin-1-yl)pent-2-enenitrile?
The InChIKey is SGXVGVKVFFHVGS-YHBLIXGUSA-N. The full InChI is InChI=1S/C34H36FN9O3/c1-34(2,43-15-14-41(3)28(45)20-43)17-22(18-36)33(46)42-13-7-8-23(19-42)44-32-29(31(37)38-21-39-32)30(40-44)26-12-11-25(16-27(26)35)47-24-9-5-4-6-10-24/h4-6,9-12,16-17,21,23H,7-8,13-15,19-20H2,1-3H3,(H2,37,38,39)/b22-17+/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-methyl-4-(4-methyl-3-oxopiperazin-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-(4-methyl-3-oxopiperazin-1-yl)pent-2-enenitrile has a molecular weight of 637.72 g/mol, XLogP of 4.17, 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-(4-methyl-3-oxopiperazin-1-yl)pent-2-enenitrile is sourced from PubChem (CID 73389144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).