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

C29H30Cl2N6O3 — CID 59128481

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

N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 59128481) has the molecular formula C29H30Cl2N6O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 59128481
• Molecular Formula: C29H30Cl2N6O3
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.18
• IUPAC Name: N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCC(COc4ccc(Cl)c(Cl)c4)CC3)cc12
• InChI: InChI=1S/C29H30Cl2N6O3/c1-18(38)32-11-12-33-27-22-16-25(34-28(22)36-26(35-27)20-5-3-2-4-6-20)29(39)37-13-9-19(10-14-37)17-40-21-7-8-23(30)24(31)15-21/h2-8,15-16,19H,9-14,17H2,1H3,(H,32,38)(H2,33,34,35,36)
• InChIKey: DBVQBUGKYSZHDG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	5.41
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-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 59128481) is N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]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-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCC(COc4ccc(Cl)c(Cl)c4)CC3)cc12.

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

The InChIKey is DBVQBUGKYSZHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O3/c1-18(38)32-11-12-33-27-22-16-25(34-28(22)36-26(35-27)20-5-3-2-4-6-20)29(39)37-13-9-19(10-14-37)17-40-21-7-8-23(30)24(31)15-21/h2-8,15-16,19H,9-14,17H2,1H3,(H,32,38)(H2,33,34,35,36).

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

N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 581.50 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 59128481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).