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

C29H31FN6O3 — CID 59128301

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

N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 59128301) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 59128301
• Molecular Formula: C29H31FN6O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]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(C(O)c4ccc(F)cc4)CC3)cc12
• InChI: InChI=1S/C29H31FN6O3/c1-18(37)31-13-14-32-27-23-17-24(33-28(23)35-26(34-27)21-5-3-2-4-6-21)29(39)36-15-11-20(12-16-36)25(38)19-7-9-22(30)10-8-19/h2-10,17,20,25,38H,11-16H2,1H3,(H,31,37)(H2,32,33,34,35)
• InChIKey: UZACIVVHKQGKJT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
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-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 59128301) is N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]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-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]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(C(O)c4ccc(F)cc4)CC3)cc12.

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

The InChIKey is UZACIVVHKQGKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-18(37)31-13-14-32-27-23-17-24(33-28(23)35-26(34-27)21-5-3-2-4-6-21)29(39)36-15-11-20(12-16-36)25(38)19-7-9-22(30)10-8-19/h2-10,17,20,25,38H,11-16H2,1H3,(H,31,37)(H2,32,33,34,35).

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

N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 530.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 59128301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).