About tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate (PubChem CID 169213132) has the molecular formula C22H28BrF2N5O2
and a molecular weight of 512.40 g/mol. Its IUPAC name is tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate |
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| PubChem CID | 169213132 |
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| Molecular Formula | C22H28BrF2N5O2 |
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| Molecular Weight | 512.40 g/mol |
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| Exact Mass | 511.14 |
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| IUPAC Name | tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC2(CC=C(c3c(Br)c4c(N)ncnc4n3C(F)F)CC2)CC1 |
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| InChI | InChI=1S/C22H28BrF2N5O2/c1-21(2,3)32-20(31)29-10-8-22(9-11-29)6-4-13(5-7-22)16-15(23)14-17(26)27-12-28-18(14)30(16)19(24)25/h4,12,19H,5-11H2,1-3H3,(H2,26,27,28) |
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| InChIKey | MTGZFJNHLQLJPK-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 86.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.40 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The IUPAC name of tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate (CID 169213132) is tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The canonical SMILES for tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC=C(c3c(Br)c4c(N)ncnc4n3C(F)F)CC2)CC1.
What is the InChIKey of tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The InChIKey is MTGZFJNHLQLJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF2N5O2/c1-21(2,3)32-20(31)29-10-8-22(9-11-29)6-4-13(5-7-22)16-15(23)14-17(26)27-12-28-18(14)30(16)19(24)25/h4,12,19H,5-11H2,1-3H3,(H2,26,27,28).
What are the key properties of tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate has a molecular weight of 512.40 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[4-amino-5-bromo-7-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate is sourced from PubChem (CID 169213132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).