[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate

C33H33FN6O6 — CID 142610249

IUPAC[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ncnc2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIInChI=1S/C33H33FN6O6/c1-20-18-39(2)14-15-40(20)32(43)46-28-17-26-25(16-27(28)44-3)29(36-19-35-26)45-24-10-8-23(9-11-24)38-31(42)33(12-13-33)30(41)37-22-6-4-21(34)5-7-22/h4-11,16-17,19-20H,12-15,18H2,1-3H3,(H,37,41)(H,38,42)/t20-/m1/s1
InChIKeyXQHJONCJVFIPRJ-HXUWFJFHSA-N
MW628.66 g/mol
LogP5.06
Rot. Bonds8

About [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate

[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate (PubChem CID 142610249) has the molecular formula C33H33FN6O6 and a molecular weight of 628.66 g/mol. Its IUPAC name is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
PubChem CID142610249
Molecular FormulaC33H33FN6O6
Molecular Weight628.66 g/mol
Exact Mass628.24
IUPAC Name[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ncnc2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIInChI=1S/C33H33FN6O6/c1-20-18-39(2)14-15-40(20)32(43)46-28-17-26-25(16-27(28)44-3)29(36-19-35-26)45-24-10-8-23(9-11-24)38-31(42)33(12-13-33)30(41)37-22-6-4-21(34)5-7-22/h4-11,16-17,19-20H,12-15,18H2,1-3H3,(H,37,41)(H,38,42)/t20-/m1/s1
InChIKeyXQHJONCJVFIPRJ-HXUWFJFHSA-N
XLogP5.06
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate
CID 142610242
1-N-[4-(6-carbamoyl-7-methoxyquinazolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155755700
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate
CID 142610239
1-N-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139367604
[6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate
CID 158956270
1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 130443839
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58830572
1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139367669
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate
CID 142610263
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate?
The IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate (CID 142610249) is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ncnc2cc1OC(=O)N1CCN(C)C[C@H]1C.
What is the InChIKey of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate?
The InChIKey is XQHJONCJVFIPRJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H33FN6O6/c1-20-18-39(2)14-15-40(20)32(43)46-28-17-26-25(16-27(28)44-3)29(36-19-35-26)45-24-10-8-23(9-11-24)38-31(42)33(12-13-33)30(41)37-22-6-4-21(34)5-7-22/h4-11,16-17,19-20H,12-15,18H2,1-3H3,(H,37,41)(H,38,42)/t20-/m1/s1.
What are the key properties of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate?
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate has a molecular weight of 628.66 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 142610249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).