CID 162250347

C56H57BCl4N11O8 — CID 162250347

IUPAC—
SMILESCOc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2CC/N=C(\C)N)c(OC)c1.COc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2CCN)c(OC)c1.[B]
InChIInChI=1S/C29H30Cl2N6O4.C27H27Cl2N5O4.B/c1-17(27-35-24-11-7-20(31)15-23(24)28(38)36(27)14-13-33-18(2)32)37(25-12-10-22(40-3)16-26(25)41-4)29(39)34-21-8-5-19(30)6-9-21;1-16(25-32-22-10-6-18(29)14-21(22)26(35)33(25)13-12-30)34(23-11-9-20(37-2)15-24(23)38-3)27(36)31-19-7-4-17(28)5-8-19;/h5-12,15-17H,13-14H2,1-4H3,(H2,32,33)(H,34,39);4-11,14-16H,12-13,30H2,1-3H3,(H,31,36);
InChIKeyXJITYOXAKKNQTN-UHFFFAOYSA-N
MW1164.76 g/mol
LogP11.00
Rot. Bonds17

About CID 162250347

CID 162250347 (PubChem CID 162250347) has the molecular formula C56H57BCl4N11O8 and a molecular weight of 1164.76 g/mol.

Molecular Properties

Compound NameCID 162250347
PubChem CID162250347
Molecular FormulaC56H57BCl4N11O8
Molecular Weight1164.76 g/mol
Exact Mass1162.32
IUPAC Name—
SMILESCOc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2CC/N=C(\C)N)c(OC)c1.COc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2CCN)c(OC)c1.[B]
InChIInChI=1S/C29H30Cl2N6O4.C27H27Cl2N5O4.B/c1-17(27-35-24-11-7-20(31)15-23(24)28(38)36(27)14-13-33-18(2)32)37(25-12-10-22(40-3)16-26(25)41-4)29(39)34-21-8-5-19(30)6-9-21;1-16(25-32-22-10-6-18(29)14-21(22)26(35)33(25)13-12-30)34(23-11-9-20(37-2)15-24(23)38-3)27(36)31-19-7-4-17(28)5-8-19;/h5-12,15-17H,13-14H2,1-4H3,(H2,32,33)(H,34,39);4-11,14-16H,12-13,30H2,1-3H3,(H,31,36);
InChIKeyXJITYOXAKKNQTN-UHFFFAOYSA-N
XLogP11.00
TPSA235.78 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.76
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122474
1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
CID 161077078
1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 10257924
1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methoxyphenyl)-1-methylurea
CID 42715226
methyl N-[1-[4-[6-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate;molecular hydrogen
CID 159370455
1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122483
1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619887
3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
CID 10393906
1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
CID 159310475
1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619906
3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 10257570
tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 24886310

Frequently Asked Questions

What is the IUPAC name of CID 162250347?
The IUPAC name of CID 162250347 (CID 162250347) is not available.
What is the SMILES notation for CID 162250347?
The canonical SMILES for CID 162250347 is COc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2CC/N=C(\C)N)c(OC)c1.COc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2CCN)c(OC)c1.[B].
What is the InChIKey of CID 162250347?
The InChIKey is XJITYOXAKKNQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O4.C27H27Cl2N5O4.B/c1-17(27-35-24-11-7-20(31)15-23(24)28(38)36(27)14-13-33-18(2)32)37(25-12-10-22(40-3)16-26(25)41-4)29(39)34-21-8-5-19(30)6-9-21;1-16(25-32-22-10-6-18(29)14-21(22)26(35)33(25)13-12-30)34(23-11-9-20(37-2)15-24(23)38-3)27(36)31-19-7-4-17(28)5-8-19;/h5-12,15-17H,13-14H2,1-4H3,(H2,32,33)(H,34,39);4-11,14-16H,12-13,30H2,1-3H3,(H,31,36);.
What are the key properties of CID 162250347?
CID 162250347 has a molecular weight of 1164.76 g/mol, XLogP of 11.00, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162250347 is sourced from PubChem (CID 162250347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).