tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate

C37H45FN6O6 — CID 169150305

About tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate

tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 169150305) has the molecular formula C37H45FN6O6 and a molecular weight of 688.80 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 169150305
• Molecular Formula: C37H45FN6O6
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.34
• IUPAC Name: tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: CCn1cc(C(=O)Nc2ccc(Oc3ccnc(N)c3C#CCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)c(=O)n(C2CCCCC2)c1=O
• InChI: InChI=1S/C37H45FN6O6/c1-5-42-23-28(34(46)44(35(42)47)26-11-7-6-8-12-26)33(45)41-25-14-15-31(29(38)22-25)49-30-16-19-40-32(39)27(30)13-9-10-24-17-20-43(21-18-24)36(48)50-37(2,3)4/h14-16,19,22-24,26H,5-8,10-12,17-18,20-21H2,1-4H3,(H2,39,40)(H,41,45)
• InChIKey: HAEYYJSFLJVVBE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 150.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate (CID 169150305) is tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate is CCn1cc(C(=O)Nc2ccc(Oc3ccnc(N)c3C#CCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)c(=O)n(C2CCCCC2)c1=O.

What is the InChIKey of tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate?

The InChIKey is HAEYYJSFLJVVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O6/c1-5-42-23-28(34(46)44(35(42)47)26-11-7-6-8-12-26)33(45)41-25-14-15-31(29(38)22-25)49-30-16-19-40-32(39)27(30)13-9-10-24-17-20-43(21-18-24)36(48)50-37(2,3)4/h14-16,19,22-24,26H,5-8,10-12,17-18,20-21H2,1-4H3,(H2,39,40)(H,41,45).

What are the key properties of tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 688.80 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-amino-4-[4-[(3-cyclohexyl-1-ethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-fluorophenoxy]-3-pyridinyl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 169150305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).