CID 90004623

C34H33AsFN7O3 — CID 90004623

IUPAC—
SMILESCC(C)(/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c([As])ncnc21)N1CC2(COC2)C1
InChIInChI=1S/C34H33AsFN7O3/c1-33(2,41-17-34(18-41)19-45-20-34)14-22(15-37)32(44)42-12-6-7-23(42)16-43-31-28(30(35)38-21-39-31)29(40-43)26-11-10-25(13-27(26)36)46-24-8-4-3-5-9-24/h3-5,8-11,13-14,21,23H,6-7,12,16-20H2,1-2H3/b22-14-/t23-/m0/s1
InChIKeyPQFDUPGTAPHTLL-SINAZASISA-N
MW681.60 g/mol
LogP3.77
Rot. Bonds8

About CID 90004623

CID 90004623 (PubChem CID 90004623) has the molecular formula C34H33AsFN7O3 and a molecular weight of 681.60 g/mol.

Molecular Properties

Compound NameCID 90004623
PubChem CID90004623
Molecular FormulaC34H33AsFN7O3
Molecular Weight681.60 g/mol
Exact Mass681.18
IUPAC Name—
SMILESCC(C)(/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c([As])ncnc21)N1CC2(COC2)C1
InChIInChI=1S/C34H33AsFN7O3/c1-33(2,41-17-34(18-41)19-45-20-34)14-22(15-37)32(44)42-12-6-7-23(42)16-43-31-28(30(35)38-21-39-31)29(40-43)26-11-10-25(13-27(26)36)46-24-8-4-3-5-9-24/h3-5,8-11,13-14,21,23H,6-7,12,16-20H2,1-2H3/b22-14-/t23-/m0/s1
InChIKeyPQFDUPGTAPHTLL-SINAZASISA-N
XLogP3.77
TPSA109.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.60
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 90004642
CID 90004642
(E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile
CID 73389302
(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
CID 72714896
(Z)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile
CID 90001456
(Z)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
CID 90002145
4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)
CID 86714523
(E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pent-2-enenitrile
CID 73388477
2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pent-2-enenitrile
CID 123494783
2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile
CID 140664816
(E)-2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 86272177
(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 89189372
(E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 72714799

Frequently Asked Questions

What is the IUPAC name of CID 90004623?
The IUPAC name of CID 90004623 (CID 90004623) is not available.
What is the SMILES notation for CID 90004623?
The canonical SMILES for CID 90004623 is CC(C)(/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c([As])ncnc21)N1CC2(COC2)C1.
What is the InChIKey of CID 90004623?
The InChIKey is PQFDUPGTAPHTLL-SINAZASISA-N. The full InChI is InChI=1S/C34H33AsFN7O3/c1-33(2,41-17-34(18-41)19-45-20-34)14-22(15-37)32(44)42-12-6-7-23(42)16-43-31-28(30(35)38-21-39-31)29(40-43)26-11-10-25(13-27(26)36)46-24-8-4-3-5-9-24/h3-5,8-11,13-14,21,23H,6-7,12,16-20H2,1-2H3/b22-14-/t23-/m0/s1.
What are the key properties of CID 90004623?
CID 90004623 has a molecular weight of 681.60 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90004623 is sourced from PubChem (CID 90004623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).