CID 90004642

C34H35AsFN7O3 — CID 90004642

IUPAC—
SMILESCCN(C1COC1)C(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c([As])ncnc21
InChIInChI=1S/C34H35AsFN7O3/c1-4-42(24-19-45-20-24)34(2,3)16-22(17-37)33(44)41-14-8-9-23(41)18-43-32-29(31(35)38-21-39-32)30(40-43)27-13-12-26(15-28(27)36)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/b22-16-/t23-/m1/s1
InChIKeyCUQLIDSZAIXUMN-YTMAHBJJSA-N
MW683.62 g/mol
LogP4.16
Rot. Bonds10

About CID 90004642

CID 90004642 (PubChem CID 90004642) has the molecular formula C34H35AsFN7O3 and a molecular weight of 683.62 g/mol.

Molecular Properties

Compound NameCID 90004642
PubChem CID90004642
Molecular FormulaC34H35AsFN7O3
Molecular Weight683.62 g/mol
Exact Mass683.20
IUPAC Name—
SMILESCCN(C1COC1)C(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c([As])ncnc21
InChIInChI=1S/C34H35AsFN7O3/c1-4-42(24-19-45-20-24)34(2,3)16-22(17-37)33(44)41-14-8-9-23(41)18-43-32-29(31(35)38-21-39-32)30(40-43)27-13-12-26(15-28(27)36)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/b22-16-/t23-/m1/s1
InChIKeyCUQLIDSZAIXUMN-YTMAHBJJSA-N
XLogP4.16
TPSA109.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.62
LogP ≤ 54.16
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

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
CID 90004623
CID 90004623
(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
(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
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-[(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-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
(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-(dimethylamino)-4-methylpent-2-enenitrile
CID 122198107
2-[(2R)-2-[[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 90002651
(2S)-2-[(E)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyano-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
CID 90002219

Frequently Asked Questions

What is the IUPAC name of CID 90004642?
The IUPAC name of CID 90004642 (CID 90004642) is not available.
What is the SMILES notation for CID 90004642?
The canonical SMILES for CID 90004642 is CCN(C1COC1)C(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c([As])ncnc21.
What is the InChIKey of CID 90004642?
The InChIKey is CUQLIDSZAIXUMN-YTMAHBJJSA-N. The full InChI is InChI=1S/C34H35AsFN7O3/c1-4-42(24-19-45-20-24)34(2,3)16-22(17-37)33(44)41-14-8-9-23(41)18-43-32-29(31(35)38-21-39-32)30(40-43)27-13-12-26(15-28(27)36)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/b22-16-/t23-/m1/s1.
What are the key properties of CID 90004642?
CID 90004642 has a molecular weight of 683.62 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90004642 is sourced from PubChem (CID 90004642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).