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

C28H31N7O3 — CID 59128330

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

N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 59128330) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 59128330
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: COc1cccc(N2CCN(C(=O)c3cc4c(NCCNC(C)=O)nc(-c5ccccc5)nc4[nH]3)CC2)c1
• InChI: InChI=1S/C28H31N7O3/c1-19(36)29-11-12-30-26-23-18-24(31-27(23)33-25(32-26)20-7-4-3-5-8-20)28(37)35-15-13-34(14-16-35)21-9-6-10-22(17-21)38-2/h3-10,17-18H,11-16H2,1-2H3,(H,29,36)(H2,30,31,32,33)
• InChIKey: MHJHLHRPDYNKDP-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.14
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-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 59128330) is N-[2-[[6-[4-(3-methoxyphenyl)piperazine-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-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is COc1cccc(N2CCN(C(=O)c3cc4c(NCCNC(C)=O)nc(-c5ccccc5)nc4[nH]3)CC2)c1.

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

The InChIKey is MHJHLHRPDYNKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-19(36)29-11-12-30-26-23-18-24(31-27(23)33-25(32-26)20-7-4-3-5-8-20)28(37)35-15-13-34(14-16-35)21-9-6-10-22(17-21)38-2/h3-10,17-18H,11-16H2,1-2H3,(H,29,36)(H2,30,31,32,33).

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

N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 513.60 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 59128330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).