tert-butyl 5-(aminomethyl)-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

C33H40FN9O4S — CID 146662422

IUPACtert-butyl 5-(aminomethyl)-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
SMILESCC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H40FN9O4S/c1-32(2,3)46-30(44)42(14-11-25-40-22-16-20(17-35)9-10-24(22)43(25)31(45)47-33(4,5)6)15-12-26-41-27-28(38-19-39-29(27)48-26)37-18-23-21(34)8-7-13-36-23/h7-10,13,16,19H,11-12,14-15,17-18,35H2,1-6H3,(H,37,38,39)
InChIKeyUTESWZVSZMQVGK-UHFFFAOYSA-N
MW677.81 g/mol
LogP5.85
Rot. Bonds10

About tert-butyl 5-(aminomethyl)-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-(aminomethyl)-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 146662422) has the molecular formula C33H40FN9O4S and a molecular weight of 677.81 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-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-(aminomethyl)-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 CID146662422
Molecular FormulaC33H40FN9O4S
Molecular Weight677.81 g/mol
Exact Mass677.29
IUPAC Nametert-butyl 5-(aminomethyl)-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
SMILESCC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H40FN9O4S/c1-32(2,3)46-30(44)42(14-11-25-40-22-16-20(17-35)9-10-24(22)43(25)31(45)47-33(4,5)6)15-12-26-41-27-28(38-19-39-29(27)48-26)37-18-23-21(34)8-7-13-36-23/h7-10,13,16,19H,11-12,14-15,17-18,35H2,1-6H3,(H,37,38,39)
InChIKeyUTESWZVSZMQVGK-UHFFFAOYSA-N
XLogP5.85
TPSA163.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 5-(aminomethyl)-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-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-(aminomethyl)-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 146662422) is tert-butyl 5-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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 CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(aminomethyl)-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 UTESWZVSZMQVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN9O4S/c1-32(2,3)46-30(44)42(14-11-25-40-22-16-20(17-35)9-10-24(22)43(25)31(45)47-33(4,5)6)15-12-26-41-27-28(38-19-39-29(27)48-26)37-18-23-21(34)8-7-13-36-23/h7-10,13,16,19H,11-12,14-15,17-18,35H2,1-6H3,(H,37,38,39).
What are the key properties of tert-butyl 5-(aminomethyl)-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-(aminomethyl)-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 677.81 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-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 146662422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).