tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C28H30F3N7O3 — CID 177125758

IUPACtert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nccnc1-c1cn(-c2cccc(OC(F)(F)F)c2)c2ncnc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c12
InChIInChI=1S/C28H30F3N7O3/c1-17-14-36(26(39)41-27(3,4)5)11-12-37(17)24-22-21(23-18(2)32-9-10-33-23)15-38(25(22)35-16-34-24)19-7-6-8-20(13-19)40-28(29,30)31/h6-10,13,15-17H,11-12,14H2,1-5H3/t17-/m0/s1
InChIKeyFDXGUHVSNSYAFP-KRWDZBQOSA-N
MW569.59 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 177125758) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID177125758
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Nametert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nccnc1-c1cn(-c2cccc(OC(F)(F)F)c2)c2ncnc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c12
InChIInChI=1S/C28H30F3N7O3/c1-17-14-36(26(39)41-27(3,4)5)11-12-37(17)24-22-21(23-18(2)32-9-10-33-23)15-38(25(22)35-16-34-24)19-7-6-8-20(13-19)40-28(29,30)31/h6-10,13,15-17H,11-12,14H2,1-5H3/t17-/m0/s1
InChIKeyFDXGUHVSNSYAFP-KRWDZBQOSA-N
XLogP5.53
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 177125758) is tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1nccnc1-c1cn(-c2cccc(OC(F)(F)F)c2)c2ncnc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c12.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is FDXGUHVSNSYAFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-17-14-36(26(39)41-27(3,4)5)11-12-37(17)24-22-21(23-18(2)32-9-10-33-23)15-38(25(22)35-16-34-24)19-7-6-8-20(13-19)40-28(29,30)31/h6-10,13,15-17H,11-12,14H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 569.59 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177125758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).