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

C46H43ClN10O2 — CID 159343250

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

N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide (PubChem CID 159343250) has the molecular formula C46H43ClN10O2 and a molecular weight of 803.37 g/mol. Its IUPAC name is N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
• PubChem CID: 159343250
• Molecular Formula: C46H43ClN10O2
• Molecular Weight: 803.37 g/mol
• Exact Mass: 802.33
• IUPAC Name: N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide
• SMILES: C=CCCn1cc(-c2cccc(NC(=O)c3ccccc3)c2)c2c(Cl)ncnc21.C=CCCn1cc(-c2cccc(NC(=O)c3ccccc3)c2)c2c(N)ncnc21.N
• InChI: InChI=1S/C23H19ClN4O.C23H21N5O.H3N/c2*1-2-3-12-28-14-19(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);2,4-11,13-15H,1,3,12H2,(H,27,29)(H2,24,25,26);1H3
• InChIKey: GEUJDFFMIQFMSE-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 180.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.37
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?

The IUPAC name of N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide (CID 159343250) is N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide.

What is the SMILES notation for N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?

The canonical SMILES for N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;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(-c2cccc(NC(=O)c3ccccc3)c2)c2c(N)ncnc21.N.

What is the InChIKey of N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?

The InChIKey is GEUJDFFMIQFMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O.C23H21N5O.H3N/c2*1-2-3-12-28-14-19(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);2,4-11,13-15H,1,3,12H2,(H,27,29)(H2,24,25,26);1H3.

What are the key properties of N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide?

N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide has a molecular weight of 803.37 g/mol, XLogP of 10.25, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-amino-7-but-3-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide;azane;N-[3-(7-but-3-enyl-4-chloropyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide is sourced from PubChem (CID 159343250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).