3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C47H54ClN9O4 — CID 172591227

About 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 172591227) has the molecular formula C47H54ClN9O4 and a molecular weight of 844.46 g/mol. Its IUPAC name is 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 172591227
• Molecular Formula: C47H54ClN9O4
• Molecular Weight: 844.46 g/mol
• Exact Mass: 843.40
• IUPAC Name: 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCN4CCC(C(=O)N5CCC[C@H](Nc6ncc(Cl)c(-c7cccc(-c8ccccc8)c7)n6)C5)CC4)CC3)cc21
• InChI: InChI=1S/C47H54ClN9O4/c1-53-41-28-35(12-13-39(41)57(47(53)61)40-14-15-42(58)51-44(40)59)32-16-21-54(22-17-32)25-26-55-23-18-33(19-24-55)45(60)56-20-6-11-37(30-56)50-46-49-29-38(48)43(52-46)36-10-5-9-34(27-36)31-7-3-2-4-8-31/h2-5,7-10,12-13,27-29,32-33,37,40H,6,11,14-26,30H2,1H3,(H,49,50,52)(H,51,58,59)/t37-,40?/m0/s1
• InChIKey: XBFAOGDFSPJQDI-KBTFQXLDSA-N
• XLogP: 6.09
• TPSA: 137.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.46
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 172591227) is 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCN4CCC(C(=O)N5CCC[C@H](Nc6ncc(Cl)c(-c7cccc(-c8ccccc8)c7)n6)C5)CC4)CC3)cc21.

What is the InChIKey of 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XBFAOGDFSPJQDI-KBTFQXLDSA-N. The full InChI is InChI=1S/C47H54ClN9O4/c1-53-41-28-35(12-13-39(41)57(47(53)61)40-14-15-42(58)51-44(40)59)32-16-21-54(22-17-32)25-26-55-23-18-33(19-24-55)45(60)56-20-6-11-37(30-56)50-46-49-29-38(48)43(52-46)36-10-5-9-34(27-36)31-7-3-2-4-8-31/h2-5,7-10,12-13,27-29,32-33,37,40H,6,11,14-26,30H2,1H3,(H,49,50,52)(H,51,58,59)/t37-,40?/m0/s1.

What are the key properties of 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 844.46 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 172591227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).