3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C50H59Cl2N9O5 — CID 177212304

About 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177212304) has the molecular formula C50H59Cl2N9O5 and a molecular weight of 936.99 g/mol. Its IUPAC name is 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177212304
• Molecular Formula: C50H59Cl2N9O5
• Molecular Weight: 936.99 g/mol
• Exact Mass: 935.40
• IUPAC Name: 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCCCCN3CCN(Cc4ccc(-c5cn(C6CCC(O)CC6)c6nc(Nc7ccc(Cl)c(Cl)c7)ncc56)cc4)CC3)cc21
• InChI: InChI=1S/C50H59Cl2N9O5/c1-57-45-28-33(9-18-43(45)61(50(57)65)44-19-20-46(63)55-48(44)64)6-5-27-66-26-4-2-3-21-58-22-24-59(25-23-58)31-34-7-10-35(11-8-34)40-32-60(37-13-15-38(62)16-14-37)47-39(40)30-53-49(56-47)54-36-12-17-41(51)42(52)29-36/h7-12,17-18,28-30,32,37-38,44,62H,2-6,13-16,19-27,31H2,1H3,(H,53,54,56)(H,55,63,64)
• InChIKey: KQUNLEKORFDEIU-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 151.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.99
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177212304) is 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCCCCN3CCN(Cc4ccc(-c5cn(C6CCC(O)CC6)c6nc(Nc7ccc(Cl)c(Cl)c7)ncc56)cc4)CC3)cc21.

What is the InChIKey of 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is KQUNLEKORFDEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59Cl2N9O5/c1-57-45-28-33(9-18-43(45)61(50(57)65)44-19-20-46(63)55-48(44)64)6-5-27-66-26-4-2-3-21-58-22-24-59(25-23-58)31-34-7-10-35(11-8-34)40-32-60(37-13-15-38(62)16-14-37)47-39(40)30-53-49(56-47)54-36-12-17-41(51)42(52)29-36/h7-12,17-18,28-30,32,37-38,44,62H,2-6,13-16,19-27,31H2,1H3,(H,53,54,56)(H,55,63,64).

What are the key properties of 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 936.99 g/mol, XLogP of 8.19, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177212304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).