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

C29H27ClN6O3 — CID 10218275

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

N-[2-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10218275) has the molecular formula C29H27ClN6O3 and a molecular weight of 543.03 g/mol. Its IUPAC name is N-[2-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10218275
• Molecular Formula: C29H27ClN6O3
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[2-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: COC1(c2ccc(Cl)cc2)C=CN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)C=C1
• InChI: InChI=1S/C29H27ClN6O3/c1-19(37)31-14-15-32-26-23-18-24(33-27(23)35-25(34-26)20-6-4-3-5-7-20)28(38)36-16-12-29(39-2,13-17-36)21-8-10-22(30)11-9-21/h3-13,16-18H,14-15H2,1-2H3,(H,31,37)(H2,32,33,34,35)
• InChIKey: GSXNLXNTHKBQEF-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	4.85
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-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10218275) is N-[2-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-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-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is COC1(c2ccc(Cl)cc2)C=CN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)C=C1.

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

The InChIKey is GSXNLXNTHKBQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O3/c1-19(37)31-14-15-32-26-23-18-24(33-27(23)35-25(34-26)20-6-4-3-5-7-20)28(38)36-16-12-29(39-2,13-17-36)21-8-10-22(30)11-9-21/h3-13,16-18H,14-15H2,1-2H3,(H,31,37)(H2,32,33,34,35).

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

N-[2-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 543.03 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-(4-chlorophenyl)-4-methoxypyridine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10218275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).