N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

C30H33Cl2N7O2 — CID 90882130

About N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (PubChem CID 90882130) has the molecular formula C30H33Cl2N7O2 and a molecular weight of 594.55 g/mol. Its IUPAC name is N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
• PubChem CID: 90882130
• Molecular Formula: C30H33Cl2N7O2
• Molecular Weight: 594.55 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
• SMILES: CC(=O)NCCN(c1cccc(C(=O)N2CCN(CCCc3ccc(Cl)c(Cl)c3)CC2)c1)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C30H33Cl2N7O2/c1-21(40)33-11-13-39(29-25-9-10-34-28(25)35-20-36-29)24-6-2-5-23(19-24)30(41)38-16-14-37(15-17-38)12-3-4-22-7-8-26(31)27(32)18-22/h2,5-10,18-20H,3-4,11-17H2,1H3,(H,33,40)(H,34,35,36)
• InChIKey: KHSNPWFFLGUJMA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

The IUPAC name of N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (CID 90882130) is N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

What is the SMILES notation for N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

The canonical SMILES for N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is CC(=O)NCCN(c1cccc(C(=O)N2CCN(CCCc3ccc(Cl)c(Cl)c3)CC2)c1)c1ncnc2[nH]ccc12.

What is the InChIKey of N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

The InChIKey is KHSNPWFFLGUJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O2/c1-21(40)33-11-13-39(29-25-9-10-34-28(25)35-20-36-29)24-6-2-5-23(19-24)30(41)38-16-14-37(15-17-38)12-3-4-22-7-8-26(31)27(32)18-22/h2,5-10,18-20H,3-4,11-17H2,1H3,(H,33,40)(H,34,35,36).

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

N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide has a molecular weight of 594.55 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is sourced from PubChem (CID 90882130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).