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

C30H34N6O4 — CID 10152852

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

N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10152852) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10152852
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: COc1cccc(C2(OC)CCN(C(=O)c3cc4c(NCCNC(C)=O)nc(-c5ccccc5)nc4[nH]3)CC2)c1
• InChI: InChI=1S/C30H34N6O4/c1-20(37)31-14-15-32-27-24-19-25(33-28(24)35-26(34-27)21-8-5-4-6-9-21)29(38)36-16-12-30(40-3,13-17-36)22-10-7-11-23(18-22)39-2/h4-11,18-19H,12-17H2,1-3H3,(H,31,37)(H2,32,33,34,35)
• InChIKey: OKUYUKZWCADIKB-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10152852) is N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

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

The canonical SMILES for N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is COc1cccc(C2(OC)CCN(C(=O)c3cc4c(NCCNC(C)=O)nc(-c5ccccc5)nc4[nH]3)CC2)c1.

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

The InChIKey is OKUYUKZWCADIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-20(37)31-14-15-32-27-24-19-25(33-28(24)35-26(34-27)21-8-5-4-6-9-21)29(38)36-16-12-30(40-3,13-17-36)22-10-7-11-23(18-22)39-2/h4-11,18-19H,12-17H2,1-3H3,(H,31,37)(H2,32,33,34,35).

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

N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 542.64 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10152852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).