5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate

C68H57BrCl5N11O9 — CID 157388049

About 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate

5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate (PubChem CID 157388049) has the molecular formula C68H57BrCl5N11O9 and a molecular weight of 1429.44 g/mol. Its IUPAC name is 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate.

Molecular Properties

• Compound Name: 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate
• PubChem CID: 157388049
• Molecular Formula: C68H57BrCl5N11O9
• Molecular Weight: 1429.44 g/mol
• Exact Mass: 1425.20
• IUPAC Name: 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate
• SMILES: C.CC(=O)NC(C)C1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1.COC(=O)c1ccc(Oc2ccccc2)cc1Cl.Clc1ncnc2[nH]cc(Br)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12
• InChI: InChI=1S/C28H28ClN5O4.C19H11Cl2N3O2.C14H11ClO3.C6H3BrClN3.CH4/c1-16(33-17(2)35)24-11-8-18(14-37-24)34-28-25-22(13-30-27(25)31-15-32-28)26(36)21-10-9-20(12-23(21)29)38-19-6-4-3-5-7-19;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-17-14(16)12-8-7-11(9-13(12)15)18-10-5-3-2-4-6-10;7-3-1-9-6-4(3)5(8)10-2-11-6;/h3-7,9-10,12-13,15-16,18,24H,8,11,14H2,1-2H3,(H,33,35)(H2,30,31,32,34);1-10H,(H,22,23,24);2-9H,1H3;1-2H,(H,9,10,11);1H4/t16?,18-,24?;;;;/m1..../s1
• InChIKey: BLQXLIRBTZYSNH-AHCHHBKTSA-N
• XLogP: 17.34
• TPSA: 263.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.44
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate?

The IUPAC name of 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate (CID 157388049) is 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate.

What is the SMILES notation for 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate?

The canonical SMILES for 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate is C.CC(=O)NC(C)C1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1.COC(=O)c1ccc(Oc2ccccc2)cc1Cl.Clc1ncnc2[nH]cc(Br)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.

What is the InChIKey of 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate?

The InChIKey is BLQXLIRBTZYSNH-AHCHHBKTSA-N. The full InChI is InChI=1S/C28H28ClN5O4.C19H11Cl2N3O2.C14H11ClO3.C6H3BrClN3.CH4/c1-16(33-17(2)35)24-11-8-18(14-37-24)34-28-25-22(13-30-27(25)31-15-32-28)26(36)21-10-9-20(12-23(21)29)38-19-6-4-3-5-7-19;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-17-14(16)12-8-7-11(9-13(12)15)18-10-5-3-2-4-6-10;7-3-1-9-6-4(3)5(8)10-2-11-6;/h3-7,9-10,12-13,15-16,18,24H,8,11,14H2,1-2H3,(H,33,35)(H2,30,31,32,34);1-10H,(H,22,23,24);2-9H,1H3;1-2H,(H,9,10,11);1H4/t16?,18-,24?;;;;/m1..../s1.

What are the key properties of 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate?

5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate has a molecular weight of 1429.44 g/mol, XLogP of 17.34, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[1-[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]ethyl]acetamide;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;methane;methyl 2-chloro-4-phenoxybenzoate is sourced from PubChem (CID 157388049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).