N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

C30H34ClFN6O2 — CID 91233779

About N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (PubChem CID 91233779) has the molecular formula C30H34ClFN6O2 and a molecular weight of 565.09 g/mol. Its IUPAC name is N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
• PubChem CID: 91233779
• Molecular Formula: C30H34ClFN6O2
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.24
• IUPAC Name: N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
• SMILES: CC(=O)NCCN(c1cccc(COC2CCN(CCc3ccc(F)cc3Cl)CC2)c1)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C30H34ClFN6O2/c1-21(39)33-12-16-38(30-27-7-11-34-29(27)35-20-36-30)25-4-2-3-22(17-25)19-40-26-9-14-37(15-10-26)13-8-23-5-6-24(32)18-28(23)31/h2-7,11,17-18,20,26H,8-10,12-16,19H2,1H3,(H,33,39)(H,34,35,36)
• InChIKey: VRYGBQJNSDLRGI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

The IUPAC name of N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (CID 91233779) is N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

What is the SMILES notation for N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

The canonical SMILES for N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is CC(=O)NCCN(c1cccc(COC2CCN(CCc3ccc(F)cc3Cl)CC2)c1)c1ncnc2[nH]ccc12.

What is the InChIKey of N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

The InChIKey is VRYGBQJNSDLRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O2/c1-21(39)33-12-16-38(30-27-7-11-34-29(27)35-20-36-30)25-4-2-3-22(17-25)19-40-26-9-14-37(15-10-26)13-8-23-5-6-24(32)18-28(23)31/h2-7,11,17-18,20,26H,8-10,12-16,19H2,1H3,(H,33,39)(H,34,35,36).

What are the key properties of N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide has a molecular weight of 565.09 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is sourced from PubChem (CID 91233779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).