(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one

C33H36FN9O2 — CID 91801030

IUPAC(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one
SMILES[C-]#[N+]/C(=C/C(C)(C)N1CCNCC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C33H36FN9O2/c1-33(2,42-16-13-37-14-17-42)19-27(36-3)32(44)41-15-7-8-22(20-41)43-31-28(30(35)38-21-39-31)29(40-43)25-12-11-24(18-26(25)34)45-23-9-5-4-6-10-23/h4-6,9-12,18-19,21-22,37H,7-8,13-17,20H2,1-2H3,(H2,35,38,39)/b27-19+/t22-/m1/s1
InChIKeyRRCVSSIGANMTKE-DPRDIOBOSA-N
MW609.71 g/mol
LogP4.66
Rot. Bonds7

About (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one

(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one (PubChem CID 91801030) has the molecular formula C33H36FN9O2 and a molecular weight of 609.71 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one
PubChem CID91801030
Molecular FormulaC33H36FN9O2
Molecular Weight609.71 g/mol
Exact Mass609.30
IUPAC Name(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one
SMILES[C-]#[N+]/C(=C/C(C)(C)N1CCNCC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C33H36FN9O2/c1-33(2,42-16-13-37-14-17-42)19-27(36-3)32(44)41-15-7-8-22(20-41)43-31-28(30(35)38-21-39-31)29(40-43)25-12-11-24(18-26(25)34)45-23-9-5-4-6-10-23/h4-6,9-12,18-19,21-22,37H,7-8,13-17,20H2,1-2H3,(H2,35,38,39)/b27-19+/t22-/m1/s1
InChIKeyRRCVSSIGANMTKE-DPRDIOBOSA-N
XLogP4.66
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one (CID 91801030) is (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one is [C-]#[N+]/C(=C/C(C)(C)N1CCNCC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one?
The InChIKey is RRCVSSIGANMTKE-DPRDIOBOSA-N. The full InChI is InChI=1S/C33H36FN9O2/c1-33(2,42-16-13-37-14-17-42)19-27(36-3)32(44)41-15-7-8-22(20-41)43-31-28(30(35)38-21-39-31)29(40-43)25-12-11-24(18-26(25)34)45-23-9-5-4-6-10-23/h4-6,9-12,18-19,21-22,37H,7-8,13-17,20H2,1-2H3,(H2,35,38,39)/b27-19+/t22-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one?
(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one has a molecular weight of 609.71 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one is sourced from PubChem (CID 91801030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).