tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate

C30H38N8O3 — CID 90289236

IUPACtert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate
SMILESCCC(CC)c1cnnc(Nc2ccc3ncc(-c4cnn(CCOC5CN(C(=O)OC(C)(C)C)C5)c4)cc3n2)c1
InChIInChI=1S/C30H38N8O3/c1-6-20(7-2)22-13-28(36-32-15-22)35-27-9-8-25-26(34-27)12-21(14-31-25)23-16-33-38(17-23)10-11-40-24-18-37(19-24)29(39)41-30(3,4)5/h8-9,12-17,20,24H,6-7,10-11,18-19H2,1-5H3,(H,34,35,36)
InChIKeyAEOWFGIMYLXMFE-UHFFFAOYSA-N
MW558.69 g/mol
LogP5.57
Rot. Bonds10

About tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate

tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate (PubChem CID 90289236) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate
PubChem CID90289236
Molecular FormulaC30H38N8O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC Nametert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate
SMILESCCC(CC)c1cnnc(Nc2ccc3ncc(-c4cnn(CCOC5CN(C(=O)OC(C)(C)C)C5)c4)cc3n2)c1
InChIInChI=1S/C30H38N8O3/c1-6-20(7-2)22-13-28(36-32-15-22)35-27-9-8-25-26(34-27)12-21(14-31-25)23-16-33-38(17-23)10-11-40-24-18-37(19-24)29(39)41-30(3,4)5/h8-9,12-17,20,24H,6-7,10-11,18-19H2,1-5H3,(H,34,35,36)
InChIKeyAEOWFGIMYLXMFE-UHFFFAOYSA-N
XLogP5.57
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate (CID 90289236) is tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate is CCC(CC)c1cnnc(Nc2ccc3ncc(-c4cnn(CCOC5CN(C(=O)OC(C)(C)C)C5)c4)cc3n2)c1.
What is the InChIKey of tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate?
The InChIKey is AEOWFGIMYLXMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-6-20(7-2)22-13-28(36-32-15-22)35-27-9-8-25-26(34-27)12-21(14-31-25)23-16-33-38(17-23)10-11-40-24-18-37(19-24)29(39)41-30(3,4)5/h8-9,12-17,20,24H,6-7,10-11,18-19H2,1-5H3,(H,34,35,36).
What are the key properties of tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate?
tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate has a molecular weight of 558.69 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-[6-[(5-pentan-3-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethoxy]azetidine-1-carboxylate is sourced from PubChem (CID 90289236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).