1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone

C52H56BrCl2FN8O5 — CID 177212239

About 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone

1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone (PubChem CID 177212239) has the molecular formula C52H56BrCl2FN8O5 and a molecular weight of 1042.88 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone.

Molecular Properties

• Compound Name: 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone
• PubChem CID: 177212239
• Molecular Formula: C52H56BrCl2FN8O5
• Molecular Weight: 1042.88 g/mol
• Exact Mass: 1040.29
• IUPAC Name: 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone
• SMILES: O=C(CCl)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OCCOCCOCCN2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(Nc6cc(F)cc(Cl)c6)ncc45)cc3)CC2)cc1
• InChI: InChI=1S/C52H56BrCl2FN8O5/c53-39-9-5-37(6-10-39)48-30-49(64(60-48)50(66)31-54)38-7-15-45(16-8-38)69-26-25-68-24-23-67-22-21-61-17-19-62(20-18-61)33-35-1-3-36(4-2-35)47-34-63(43-11-13-44(65)14-12-43)51-46(47)32-57-52(59-51)58-42-28-40(55)27-41(56)29-42/h1-10,15-16,27-29,32,34,43-44,49,65H,11-14,17-26,30-31,33H2,(H,57,58,59)
• InChIKey: VRPKUXJFMLTHMY-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.88
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone?

The IUPAC name of 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone (CID 177212239) is 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone.

What is the SMILES notation for 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone?

The canonical SMILES for 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone is O=C(CCl)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OCCOCCOCCN2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(Nc6cc(F)cc(Cl)c6)ncc45)cc3)CC2)cc1.

What is the InChIKey of 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone?

The InChIKey is VRPKUXJFMLTHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56BrCl2FN8O5/c53-39-9-5-37(6-10-39)48-30-49(64(60-48)50(66)31-54)38-7-15-45(16-8-38)69-26-25-68-24-23-67-22-21-61-17-19-62(20-18-61)33-35-1-3-36(4-2-35)47-34-63(43-11-13-44(65)14-12-43)51-46(47)32-57-52(59-51)58-42-28-40(55)27-41(56)29-42/h1-10,15-16,27-29,32,34,43-44,49,65H,11-14,17-26,30-31,33H2,(H,57,58,59).

What are the key properties of 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone?

1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone has a molecular weight of 1042.88 g/mol, XLogP of 10.02, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-bromophenyl)-3-[4-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-3,4-dihydropyrazol-2-yl]-2-chloroethanone is sourced from PubChem (CID 177212239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).