2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide

C45H34Cl6IN10O4- — CID 157224054

About 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide

2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide (PubChem CID 157224054) has the molecular formula C45H34Cl6IN10O4- and a molecular weight of 1118.45 g/mol. Its IUPAC name is 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide.

Molecular Properties

• Compound Name: 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide
• PubChem CID: 157224054
• Molecular Formula: C45H34Cl6IN10O4-
• Molecular Weight: 1118.45 g/mol
• Exact Mass: 1114.99
• IUPAC Name: 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide
• SMILES: Clc1ncnc2[nH]ccc12.O=C(Cl)c1ccccc1Cl.O=C(c1ccccc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(O)CC3)c12.[I-]
• InChI: InChI=1S/C19H19ClN4O2.C13H7Cl2N3O.C7H4Cl2O.C6H4ClN3.HI/c20-15-4-2-1-3-13(15)17(26)14-9-21-18-16(14)19(23-10-22-18)24-11-5-7-12(25)8-6-11;14-9-4-2-1-3-7(9)11(19)8-5-16-13-10(8)12(15)17-6-18-13;8-6-4-2-1-3-5(6)7(9)10;7-5-4-1-2-8-6(4)10-3-9-5;/h1-4,9-12,25H,5-8H2,(H2,21,22,23,24);1-6H,(H,16,17,18);1-4H;1-3H,(H,8,9,10);1H/p-1
• InChIKey: YSNXCFGORCRMNW-UHFFFAOYSA-M
• XLogP: 8.39
• TPSA: 208.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.45
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide?

The IUPAC name of 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide (CID 157224054) is 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide.

What is the SMILES notation for 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide?

The canonical SMILES for 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide is Clc1ncnc2[nH]ccc12.O=C(Cl)c1ccccc1Cl.O=C(c1ccccc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(O)CC3)c12.[I-].

What is the InChIKey of 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide?

The InChIKey is YSNXCFGORCRMNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19ClN4O2.C13H7Cl2N3O.C7H4Cl2O.C6H4ClN3.HI/c20-15-4-2-1-3-13(15)17(26)14-9-21-18-16(14)19(23-10-22-18)24-11-5-7-12(25)8-6-11;14-9-4-2-1-3-7(9)11(19)8-5-16-13-10(8)12(15)17-6-18-13;8-6-4-2-1-3-5(6)7(9)10;7-5-4-1-2-8-6(4)10-3-9-5;/h1-4,9-12,25H,5-8H2,(H2,21,22,23,24);1-6H,(H,16,17,18);1-4H;1-3H,(H,8,9,10);1H/p-1.

What are the key properties of 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide?

2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide has a molecular weight of 1118.45 g/mol, XLogP of 8.39, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chlorobenzoyl chloride;(2-chlorophenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chlorophenyl)-[4-[(4-hydroxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;iodide is sourced from PubChem (CID 157224054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).