(3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide

C46H40BCl2IN8O4 — CID 159970364

IUPAC(3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
SMILESC=CCCn1cc(-c2cccc(NC(=O)c3ccccc3)c2)c2c(Cl)ncnc21.C=CCCn1cc(I)c2c(Cl)ncnc21.O=C(Nc1cccc(B(O)O)c1)c1ccccc1
InChIInChI=1S/C23H19ClN4O.C13H12BNO3.C10H9ClIN3/c1-2-3-12-28-14-19(20-21(24)25-15-26-22(20)28)17-10-7-11-18(13-17)27-23(29)16-8-5-4-6-9-16;16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18;1-2-3-4-15-5-7(12)8-9(11)13-6-14-10(8)15/h2,4-11,13-15H,1,3,12H2,(H,27,29);1-9,17-18H,(H,15,16);2,5-6H,1,3-4H2
InChIKeyOELSMQZPCGLCSE-UHFFFAOYSA-N
MW977.50 g/mol
LogP9.46
Rot. Bonds12

About (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide

(3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide (PubChem CID 159970364) has the molecular formula C46H40BCl2IN8O4 and a molecular weight of 977.50 g/mol. Its IUPAC name is (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name(3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
PubChem CID159970364
Molecular FormulaC46H40BCl2IN8O4
Molecular Weight977.50 g/mol
Exact Mass976.17
IUPAC Name(3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
SMILESC=CCCn1cc(-c2cccc(NC(=O)c3ccccc3)c2)c2c(Cl)ncnc21.C=CCCn1cc(I)c2c(Cl)ncnc21.O=C(Nc1cccc(B(O)O)c1)c1ccccc1
InChIInChI=1S/C23H19ClN4O.C13H12BNO3.C10H9ClIN3/c1-2-3-12-28-14-19(20-21(24)25-15-26-22(20)28)17-10-7-11-18(13-17)27-23(29)16-8-5-4-6-9-16;16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18;1-2-3-4-15-5-7(12)8-9(11)13-6-14-10(8)15/h2,4-11,13-15H,1,3,12H2,(H,27,29);1-9,17-18H,(H,15,16);2,5-6H,1,3-4H2
InChIKeyOELSMQZPCGLCSE-UHFFFAOYSA-N
XLogP9.46
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.50
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide with MolForge

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Related Compounds

N-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)-4-chlorobenzamide
CID 51000609
N-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)-3-chlorobenzamide
CID 51000610
2-chloro-N-[3-[3-[2-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67160639
2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 77234224
4-(5,7-Diphenylpyrrolo[3,2-e]pyrimidin-4-yl)piperazinyl 4-chlorophenyl ketone
CID 16646658
4-(5,7-Diphenylpyrrolo[3,2-e]pyrimidin-4-yl)piperazinyl 2-chlorophenyl ketone
CID 16646662
4-(5,7-Diphenylpyrrolo[3,2-e]pyrimidin-4-yl)piperazinyl 3-chlorophenyl ketone
CID 16646666
N1-phenyl-2-(4-{4-chloro-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidine-5-yl}phenyl)acetamide
CID 22736191
N-[3-(4-Amino-7-but-3-enyl-7H-pyrrolo[2,3-D]pyrimidin-5-yl)-phenyl]-benzamide
CID 58001847
N-[3-(7-but-3-enyl-4-chloro-7H-pyrrolo[2,3-D]pyrimidin-5-yl)-phenyl]-benzamide
CID 58001849
2-chloro-N-[3-[3-[2-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67160658
2-chloro-N-[3-[3-[2-[4-(1-ethylpyrrolidin-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67160666

Frequently Asked Questions

What is the IUPAC name of (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
The IUPAC name of (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide (CID 159970364) is (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide.
What is the SMILES notation for (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
The canonical SMILES for (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide is C=CCCn1cc(-c2cccc(NC(=O)c3ccccc3)c2)c2c(Cl)ncnc21.C=CCCn1cc(I)c2c(Cl)ncnc21.O=C(Nc1cccc(B(O)O)c1)c1ccccc1.
What is the InChIKey of (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
The InChIKey is OELSMQZPCGLCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O.C13H12BNO3.C10H9ClIN3/c1-2-3-12-28-14-19(20-21(24)25-15-26-22(20)28)17-10-7-11-18(13-17)27-23(29)16-8-5-4-6-9-16;16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18;1-2-3-4-15-5-7(12)8-9(11)13-6-14-10(8)15/h2,4-11,13-15H,1,3,12H2,(H,27,29);1-9,17-18H,(H,15,16);2,5-6H,1,3-4H2.
What are the key properties of (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
(3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide has a molecular weight of 977.50 g/mol, XLogP of 9.46, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzamidophenyl)boronic acid;7-but-3-enyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide is sourced from PubChem (CID 159970364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).