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

C29H33ClN6O2 — CID 10174834

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

N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10174834) has the molecular formula C29H33ClN6O2 and a molecular weight of 533.08 g/mol. Its IUPAC name is N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10174834
• Molecular Formula: C29H33ClN6O2
• Molecular Weight: 533.08 g/mol
• Exact Mass: 532.24
• IUPAC Name: N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCN(Cc4cccc(Cl)c4)CC3)cc12
• InChI: InChI=1S/C29H33ClN6O2/c1-20(37)31-12-13-32-28-26-17-24(33-29(26)35-27(34-28)22-7-3-2-4-8-22)19-38-25-10-14-36(15-11-25)18-21-6-5-9-23(30)16-21/h2-9,16-17,25H,10-15,18-19H2,1H3,(H,31,37)(H2,32,33,34,35)
• InChIKey: ZCDOZPHXFQGVPN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.08
LogP ≤ 5	5.01
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-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10174834) is N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCN(Cc4cccc(Cl)c4)CC3)cc12.

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

The InChIKey is ZCDOZPHXFQGVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O2/c1-20(37)31-12-13-32-28-26-17-24(33-29(26)35-27(34-28)22-7-3-2-4-8-22)19-38-25-10-14-36(15-11-25)18-21-6-5-9-23(30)16-21/h2-9,16-17,25H,10-15,18-19H2,1H3,(H,31,37)(H2,32,33,34,35).

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

N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 533.08 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10174834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).