tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate

C33H35N5O5 — CID 131743233

About tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate

tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate (PubChem CID 131743233) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
• PubChem CID: 131743233
• Molecular Formula: C33H35N5O5
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.26
• IUPAC Name: tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
• SMILES: C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)OC(C)(C)C)c4ccccc34)n2)cc(OCCN2CCOCC2)c1
• InChI: InChI=1S/C33H35N5O5/c1-5-23-20-24(22-25(21-23)41-19-16-38-14-17-40-18-15-38)35-31-34-13-12-30(37-31)42-29-11-10-28(26-8-6-7-9-27(26)29)36-32(39)43-33(2,3)4/h1,6-13,20-22H,14-19H2,2-4H3,(H,36,39)(H,34,35,37)
• InChIKey: GCOBIBGMHIXVBM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate (CID 131743233) is tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate is C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)OC(C)(C)C)c4ccccc34)n2)cc(OCCN2CCOCC2)c1.

What is the InChIKey of tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate?

The InChIKey is GCOBIBGMHIXVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-5-23-20-24(22-25(21-23)41-19-16-38-14-17-40-18-15-38)35-31-34-13-12-30(37-31)42-29-11-10-28(26-8-6-7-9-27(26)29)36-32(39)43-33(2,3)4/h1,6-13,20-22H,14-19H2,2-4H3,(H,36,39)(H,34,35,37).

What are the key properties of tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate?

tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate has a molecular weight of 581.67 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate is sourced from PubChem (CID 131743233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).