3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide

C31H33N5O5 — CID 166813162

IUPAC3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
SMILESC#Cc1cc(Nc2nccc(Oc3ccc(NC)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1
InChIInChI=1S/C31H33N5O5/c1-4-22-19-23(30(37)33-13-14-39-17-18-40-16-15-38-3)21-24(20-22)35-31-34-12-11-29(36-31)41-28-10-9-27(32-2)25-7-5-6-8-26(25)28/h1,5-12,19-21,32H,13-18H2,2-3H3,(H,33,37)(H,34,35,36)
InChIKeyBOHFCXJDFVBUKQ-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.60
Rot. Bonds15

About 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide

3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide (PubChem CID 166813162) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
PubChem CID166813162
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
SMILESC#Cc1cc(Nc2nccc(Oc3ccc(NC)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1
InChIInChI=1S/C31H33N5O5/c1-4-22-19-23(30(37)33-13-14-39-17-18-40-16-15-38-3)21-24(20-22)35-31-34-12-11-29(36-31)41-28-10-9-27(32-2)25-7-5-6-8-26(25)28/h1,5-12,19-21,32H,13-18H2,2-3H3,(H,33,37)(H,34,35,36)
InChIKeyBOHFCXJDFVBUKQ-UHFFFAOYSA-N
XLogP4.60
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide (CID 166813162) is 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide is C#Cc1cc(Nc2nccc(Oc3ccc(NC)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1.
What is the InChIKey of 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?
The InChIKey is BOHFCXJDFVBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-4-22-19-23(30(37)33-13-14-39-17-18-40-16-15-38-3)21-24(20-22)35-31-34-12-11-29(36-31)41-28-10-9-27(32-2)25-7-5-6-8-26(25)28/h1,5-12,19-21,32H,13-18H2,2-3H3,(H,33,37)(H,34,35,36).
What are the key properties of 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?
3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide has a molecular weight of 555.64 g/mol, XLogP of 4.60, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[[4-[4-(methylamino)naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 166813162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).