(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate

C44H37ClN8O6 — CID 157455142

About (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate

(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 157455142) has the molecular formula C44H37ClN8O6 and a molecular weight of 809.28 g/mol. Its IUPAC name is (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

• Compound Name: (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
• PubChem CID: 157455142
• Molecular Formula: C44H37ClN8O6
• Molecular Weight: 809.28 g/mol
• Exact Mass: 808.25
• IUPAC Name: (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
• SMILES: CCOC(=O)c1cccc(N)c1.CCOC(=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(c1ccccc1)c1c[nH]c2ncnc(Cl)c12
• InChI: InChI=1S/C22H18N4O3.C13H8ClN3O.C9H11NO2/c1-2-29-22(28)15-9-6-10-16(11-15)26-21-18-17(12-23-20(18)24-13-25-21)19(27)14-7-4-3-5-8-14;14-12-10-9(6-15-13(10)17-7-16-12)11(18)8-4-2-1-3-5-8;1-2-12-9(11)7-4-3-5-8(10)6-7/h3-13H,2H2,1H3,(H2,23,24,25,26);1-7H,(H,15,16,17);3-6H,2,10H2,1H3
• InChIKey: BTGMTBOFGFGVQI-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 207.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.28
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?

The IUPAC name of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 157455142) is (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

What is the SMILES notation for (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?

The canonical SMILES for (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate is CCOC(=O)c1cccc(N)c1.CCOC(=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(c1ccccc1)c1c[nH]c2ncnc(Cl)c12.

What is the InChIKey of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?

The InChIKey is BTGMTBOFGFGVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3.C13H8ClN3O.C9H11NO2/c1-2-29-22(28)15-9-6-10-16(11-15)26-21-18-17(12-23-20(18)24-13-25-21)19(27)14-7-4-3-5-8-14;14-12-10-9(6-15-13(10)17-7-16-12)11(18)8-4-2-1-3-5-8;1-2-12-9(11)7-4-3-5-8(10)6-7/h3-13H,2H2,1H3,(H2,23,24,25,26);1-7H,(H,15,16,17);3-6H,2,10H2,1H3.

What are the key properties of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?

(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 809.28 g/mol, XLogP of 8.40, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone;ethyl 3-aminobenzoate;ethyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 157455142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).