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

C31H38N6O2 — CID 10174773

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

N-[2-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10174773) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10174773
• Molecular Formula: C31H38N6O2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: N-[2-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCN(CCCc4ccccc4)CC3)cc12
• InChI: InChI=1S/C31H38N6O2/c1-23(38)32-16-17-33-30-28-21-26(34-31(28)36-29(35-30)25-12-6-3-7-13-25)22-39-27-14-19-37(20-15-27)18-8-11-24-9-4-2-5-10-24/h2-7,9-10,12-13,21,27H,8,11,14-20,22H2,1H3,(H,32,38)(H2,33,34,35,36)
• InChIKey: QYMIKGNMRSXMPP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	4.79
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-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10174773) is N-[2-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

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

The canonical SMILES for N-[2-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCN(CCCc4ccccc4)CC3)cc12.

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

The InChIKey is QYMIKGNMRSXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-23(38)32-16-17-33-30-28-21-26(34-31(28)36-29(35-30)25-12-6-3-7-13-25)22-39-27-14-19-37(20-15-27)18-8-11-24-9-4-2-5-10-24/h2-7,9-10,12-13,21,27H,8,11,14-20,22H2,1H3,(H,32,38)(H2,33,34,35,36).

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

N-[2-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 526.69 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-phenyl-6-[[1-(3-phenylpropyl)piperidin-4-yl]oxymethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10174773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).