4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide

C33H34FN5O — CID 170358450

About 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide

4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide (PubChem CID 170358450) has the molecular formula C33H34FN5O and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide
• PubChem CID: 170358450
• Molecular Formula: C33H34FN5O
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.27
• IUPAC Name: 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide
• SMILES: CC#CCN1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c23)CC1
• InChI: InChI=1S/C33H34FN5O/c1-5-6-15-39-16-13-22(14-17-39)27-20-35-31-29(27)30(37-21-38-31)24-7-8-25(28(34)18-24)19-36-32(40)23-9-11-26(12-10-23)33(2,3)4/h7-13,18,20-21H,14-17,19H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: YPFGONRQSULJFZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide (CID 170358450) is 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide is CC#CCN1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c23)CC1.

What is the InChIKey of 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide?

The InChIKey is YPFGONRQSULJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O/c1-5-6-15-39-16-13-22(14-17-39)27-20-35-31-29(27)30(37-21-38-31)24-7-8-25(28(34)18-24)19-36-32(40)23-9-11-26(12-10-23)33(2,3)4/h7-13,18,20-21H,14-17,19H2,1-4H3,(H,36,40)(H,35,37,38).

What are the key properties of 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide?

4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide has a molecular weight of 535.67 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide is sourced from PubChem (CID 170358450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).