N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C34H39N7O3 — CID 10240029

About N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10240029) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10240029
• Molecular Formula: C34H39N7O3
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.31
• IUPAC Name: N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCC(C(=O)N4CCCCC4)(c4ccccc4)CC3)cc12
• InChI: InChI=1S/C34H39N7O3/c1-24(42)35-17-18-36-30-27-23-28(37-31(27)39-29(38-30)25-11-5-2-6-12-25)32(43)40-21-15-34(16-22-40,26-13-7-3-8-14-26)33(44)41-19-9-4-10-20-41/h2-3,5-8,11-14,23H,4,9-10,15-22H2,1H3,(H,35,42)(H2,36,37,38,39)
• InChIKey: HQUDTMUZGHGZEE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10240029) is N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCC(C(=O)N4CCCCC4)(c4ccccc4)CC3)cc12.

What is the InChIKey of N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is HQUDTMUZGHGZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-24(42)35-17-18-36-30-27-23-28(37-31(27)39-29(38-30)25-11-5-2-6-12-25)32(43)40-21-15-34(16-22-40,26-13-7-3-8-14-26)33(44)41-19-9-4-10-20-41/h2-3,5-8,11-14,23H,4,9-10,15-22H2,1H3,(H,35,42)(H2,36,37,38,39).

What are the key properties of N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 593.73 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-phenyl-6-[4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10240029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).