tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate

C35H44FN9O4S — CID 149127211

IUPACtert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate
SMILESCCNCc1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C35H44FN9O4S/c1-8-37-19-22-11-12-26-24(18-22)42-27(45(26)33(47)49-35(5,6)7)13-16-44(32(46)48-34(2,3)4)17-14-28-43-29-30(40-21-41-31(29)50-28)39-20-25-23(36)10-9-15-38-25/h9-12,15,18,21,37H,8,13-14,16-17,19-20H2,1-7H3,(H,39,40,41)
InChIKeyRBDCFMDBHIZWOB-UHFFFAOYSA-N
MW705.86 g/mol
LogP6.50
Rot. Bonds12

About tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate

tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate (PubChem CID 149127211) has the molecular formula C35H44FN9O4S and a molecular weight of 705.86 g/mol. Its IUPAC name is tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate
PubChem CID149127211
Molecular FormulaC35H44FN9O4S
Molecular Weight705.86 g/mol
Exact Mass705.32
IUPAC Nametert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate
SMILESCCNCc1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C35H44FN9O4S/c1-8-37-19-22-11-12-26-24(18-22)42-27(45(26)33(47)49-35(5,6)7)13-16-44(32(46)48-34(2,3)4)17-14-28-43-29-30(40-21-41-31(29)50-28)39-20-25-23(36)10-9-15-38-25/h9-12,15,18,21,37H,8,13-14,16-17,19-20H2,1-7H3,(H,39,40,41)
InChIKeyRBDCFMDBHIZWOB-UHFFFAOYSA-N
XLogP6.50
TPSA149.28 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate with MolForge

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Related Compounds

N-({2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl}methyl)acetamide
CID 21083893
N-(2-{[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino}ethyl)acetamide
CID 25263292
4-(4-fluorophenyl)-12-methyl-N-[2-(piperidin-1-yl)ethyl]-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263294
4-(5-Amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)-N-(p-tolyl)piperazine-1-carboxamide
CID 46916382
1-[3-[7-(4,5,6,7-Tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546843
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679316
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679634
US20230303553, Example 26
CID 169073887
1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 46881670
tert-butyl 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68170003
4-(2-Ethyl-3-{[4-(4-fluoro-phenyl)-thiazol-2-yl]-methyl-amino}-imidazo[1,2-a]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 90420114
US9670204, 23 tert-butyl4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazine-1-carboxylate
CID 90420277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate (CID 149127211) is tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate is CCNCc1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
The InChIKey is RBDCFMDBHIZWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN9O4S/c1-8-37-19-22-11-12-26-24(18-22)42-27(45(26)33(47)49-35(5,6)7)13-16-44(32(46)48-34(2,3)4)17-14-28-43-29-30(40-21-41-31(29)50-28)39-20-25-23(36)10-9-15-38-25/h9-12,15,18,21,37H,8,13-14,16-17,19-20H2,1-7H3,(H,39,40,41).
What are the key properties of tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate has a molecular weight of 705.86 g/mol, XLogP of 6.50, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(ethylaminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 149127211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).