tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H28BrN5O5 — CID 178009589

IUPACtert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c(Br)cc(N3C4COCC3C4)nc12
InChIInChI=1S/C22H28BrN5O5/c1-21(2,3)32-19(29)28(20(30)33-22(4,5)6)18-17-16(24-11-25-18)14(23)8-15(26-17)27-12-7-13(27)10-31-9-12/h8,11-13H,7,9-10H2,1-6H3
InChIKeyMYKITHARYGZBHQ-UHFFFAOYSA-N
MW522.40 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 178009589) has the molecular formula C22H28BrN5O5 and a molecular weight of 522.40 g/mol. Its IUPAC name is tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID178009589
Molecular FormulaC22H28BrN5O5
Molecular Weight522.40 g/mol
Exact Mass521.13
IUPAC Nametert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c(Br)cc(N3C4COCC3C4)nc12
InChIInChI=1S/C22H28BrN5O5/c1-21(2,3)32-19(29)28(20(30)33-22(4,5)6)18-17-16(24-11-25-18)14(23)8-15(26-17)27-12-7-13(27)10-31-9-12/h8,11-13H,7,9-10H2,1-6H3
InChIKeyMYKITHARYGZBHQ-UHFFFAOYSA-N
XLogP4.44
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 178009589) is tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c(Br)cc(N3C4COCC3C4)nc12.
What is the InChIKey of tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MYKITHARYGZBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O5/c1-21(2,3)32-19(29)28(20(30)33-22(4,5)6)18-17-16(24-11-25-18)14(23)8-15(26-17)27-12-7-13(27)10-31-9-12/h8,11-13H,7,9-10H2,1-6H3.
What are the key properties of tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 522.40 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 178009589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).