tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

C33H37FN6O3 — CID 58072946

About tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (PubChem CID 58072946) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
• PubChem CID: 58072946
• Molecular Formula: C33H37FN6O3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.29
• IUPAC Name: tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CC(NC(=O)OC(C)(C)C)C4)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C33H37FN6O3/c1-5-27-25(9-6-21-7-11-28(35)36-19-21)29(38-20-37-27)22-8-10-24(26(34)16-22)30(41)40-14-12-33(13-15-40)17-23(18-33)39-31(42)43-32(2,3)4/h7-8,10-11,16,19-20,23H,5,12-15,17-18H2,1-4H3,(H2,35,36)(H,39,42)
• InChIKey: NGWOIYBSLCMTEH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (CID 58072946) is tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CC(NC(=O)OC(C)(C)C)C4)c(F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?

The InChIKey is NGWOIYBSLCMTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-5-27-25(9-6-21-7-11-28(35)36-19-21)29(38-20-37-27)22-8-10-24(26(34)16-22)30(41)40-14-12-33(13-15-40)17-23(18-33)39-31(42)43-32(2,3)4/h7-8,10-11,16,19-20,23H,5,12-15,17-18H2,1-4H3,(H2,35,36)(H,39,42).

What are the key properties of tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?

tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate has a molecular weight of 584.70 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is sourced from PubChem (CID 58072946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).