tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate

C36H43N9O4 — CID 154406073

IUPACtert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(-c5nccn5C(=O)OC(C)(C)C)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C36H43N9O4/c1-36(2,3)49-35(46)45-14-12-37-33(45)25-5-8-27(9-6-25)38-32-24-30(39-34(40-32)44-17-21-48-22-18-44)26-7-10-28-29(41-42(4)31(28)23-26)11-13-43-15-19-47-20-16-43/h5-10,12,14,23-24H,11,13,15-22H2,1-4H3,(H,38,39,40)
InChIKeyOPZWJNSCCNNMMC-UHFFFAOYSA-N
MW665.80 g/mol
LogP5.13
Rot. Bonds8

About tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate

tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate (PubChem CID 154406073) has the molecular formula C36H43N9O4 and a molecular weight of 665.80 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate
PubChem CID154406073
Molecular FormulaC36H43N9O4
Molecular Weight665.80 g/mol
Exact Mass665.34
IUPAC Nametert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(-c5nccn5C(=O)OC(C)(C)C)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C36H43N9O4/c1-36(2,3)49-35(46)45-14-12-37-33(45)25-5-8-27(9-6-25)38-32-24-30(39-34(40-32)44-17-21-48-22-18-44)26-7-10-28-29(41-42(4)31(28)23-26)11-13-43-15-19-47-20-16-43/h5-10,12,14,23-24H,11,13,15-22H2,1-4H3,(H,38,39,40)
InChIKeyOPZWJNSCCNNMMC-UHFFFAOYSA-N
XLogP5.13
TPSA124.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate (CID 154406073) is tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate is Cn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(-c5nccn5C(=O)OC(C)(C)C)cc4)nc(N4CCOCC4)n3)cc21.
What is the InChIKey of tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate?
The InChIKey is OPZWJNSCCNNMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N9O4/c1-36(2,3)49-35(46)45-14-12-37-33(45)25-5-8-27(9-6-25)38-32-24-30(39-34(40-32)44-17-21-48-22-18-44)26-7-10-28-29(41-42(4)31(28)23-26)11-13-43-15-19-47-20-16-43/h5-10,12,14,23-24H,11,13,15-22H2,1-4H3,(H,38,39,40).
What are the key properties of tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate?
tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate has a molecular weight of 665.80 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate is sourced from PubChem (CID 154406073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).