tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C20H28BrN5O3 — CID 153474480

IUPACtert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3ncc(Br)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28BrN5O3/c1-13-15(24-18(27)29-19(2,3)4)20(12-28-13)5-8-25(9-6-20)17-23-11-14(21)16-22-7-10-26(16)17/h7,10-11,13,15H,5-6,8-9,12H2,1-4H3,(H,24,27)/t13-,15+/m0/s1
InChIKeyIDDYLLUHMJKRQO-DZGCQCFKSA-N
MW466.38 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 153474480) has the molecular formula C20H28BrN5O3 and a molecular weight of 466.38 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID153474480
Molecular FormulaC20H28BrN5O3
Molecular Weight466.38 g/mol
Exact Mass465.14
IUPAC Nametert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3ncc(Br)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28BrN5O3/c1-13-15(24-18(27)29-19(2,3)4)20(12-28-13)5-8-25(9-6-20)17-23-11-14(21)16-22-7-10-26(16)17/h7,10-11,13,15H,5-6,8-9,12H2,1-4H3,(H,24,27)/t13-,15+/m0/s1
InChIKeyIDDYLLUHMJKRQO-DZGCQCFKSA-N
XLogP3.39
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 153474480) is tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3ncc(Br)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is IDDYLLUHMJKRQO-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H28BrN5O3/c1-13-15(24-18(27)29-19(2,3)4)20(12-28-13)5-8-25(9-6-20)17-23-11-14(21)16-22-7-10-26(16)17/h7,10-11,13,15H,5-6,8-9,12H2,1-4H3,(H,24,27)/t13-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 466.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 153474480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).