tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate

C36H43N5O5 — CID 135376761

IUPACtert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate
SMILESCOc1ccccc1-c1cc(N(CCc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)OC(C)(C)C)n2ncc(C(C)C)c2n1
InChIInChI=1S/C36H43N5O5/c1-23(2)27-21-37-41-31(20-28(38-32(27)41)26-15-11-13-17-30(26)44-9)39(33(42)45-35(3,4)5)19-18-24-22-40(34(43)46-36(6,7)8)29-16-12-10-14-25(24)29/h10-17,20-23H,18-19H2,1-9H3
InChIKeyJAGBWFGNKIWWFZ-UHFFFAOYSA-N
MW625.77 g/mol
LogP8.25
Rot. Bonds7

About tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate

tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate (PubChem CID 135376761) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate
PubChem CID135376761
Molecular FormulaC36H43N5O5
Molecular Weight625.77 g/mol
Exact Mass625.33
IUPAC Nametert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate
SMILESCOc1ccccc1-c1cc(N(CCc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)OC(C)(C)C)n2ncc(C(C)C)c2n1
InChIInChI=1S/C36H43N5O5/c1-23(2)27-21-37-41-31(20-28(38-32(27)41)26-15-11-13-17-30(26)44-9)39(33(42)45-35(3,4)5)19-18-24-22-40(34(43)46-36(6,7)8)29-16-12-10-14-25(24)29/h10-17,20-23H,18-19H2,1-9H3
InChIKeyJAGBWFGNKIWWFZ-UHFFFAOYSA-N
XLogP8.25
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate (CID 135376761) is tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate is COc1ccccc1-c1cc(N(CCc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)OC(C)(C)C)n2ncc(C(C)C)c2n1.
What is the InChIKey of tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate?
The InChIKey is JAGBWFGNKIWWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O5/c1-23(2)27-21-37-41-31(20-28(38-32(27)41)26-15-11-13-17-30(26)44-9)39(33(42)45-35(3,4)5)19-18-24-22-40(34(43)46-36(6,7)8)29-16-12-10-14-25(24)29/h10-17,20-23H,18-19H2,1-9H3.
What are the key properties of tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate?
tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate has a molecular weight of 625.77 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 135376761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).