N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide

C23H19ClN4O — CID 58001849

IUPACN-[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
InChIInChI=1S/C23H19ClN4O/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/h2,4-11,13-15H,1,3,12H2,(H,27,29)
InChIKeyBXPJLRBIVQWDRT-UHFFFAOYSA-N
MW402.89 g/mol
LogP5.58
Rot. Bonds6

About N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide

N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide (PubChem CID 58001849) has the molecular formula C23H19ClN4O and a molecular weight of 402.89 g/mol. Its IUPAC name is N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
PubChem CID58001849
Molecular FormulaC23H19ClN4O
Molecular Weight402.89 g/mol
Exact Mass402.12
IUPAC NameN-[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
InChIInChI=1S/C23H19ClN4O/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/h2,4-11,13-15H,1,3,12H2,(H,27,29)
InChIKeyBXPJLRBIVQWDRT-UHFFFAOYSA-N
XLogP5.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(7-but-3-enyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
CID 143298031
N-[3-(4-chloro-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]acetamide
CID 138555560
N-[3-(5-methyl-1H-imidazol-4-yl)phenyl]benzamide
CID 110735763
N-(3-pyridin-4-ylphenyl)pyridine-4-carboxamide
CID 166320523
3-benzamido-N-(5-chloro-2-pyridinyl)benzamide
CID 3929829
N-hydroxy-3-[(4-phenylbenzoyl)amino]benzamide
CID 142750431
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
N,N-dimethyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 17231735
N-[3-(2-anilino-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]benzamide
CID 24936706
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
4-N-[4-[[4-[[2-[3-[[4-[[3-[[hydroxy-[4-(phenylcarbamoyl)phenyl]methyl]amino]phenyl]carbamoyl]benzoyl]amino]phenyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-1-N-phenylbenzene-1,4-dicarboxamide
CID 144544160

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
The IUPAC name of N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide (CID 58001849) is N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide.
What is the SMILES notation for N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
The canonical SMILES for 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.
What is the InChIKey of N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
The InChIKey is BXPJLRBIVQWDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O/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/h2,4-11,13-15H,1,3,12H2,(H,27,29).
What are the key properties of N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?
N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide has a molecular weight of 402.89 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide is sourced from PubChem (CID 58001849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).