tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C57H68BrN15O4S2 — CID 157433380

IUPACtert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC.C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(-n6cncn6)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H33BrN6O3S.C26H27N9OS.2CH4/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-17-23(27)26(14-36-17)6-10-33(11-7-26)25-31-13-21(24-30-9-12-34(24)25)37-20-5-8-29-22-18(20)3-2-4-19(22)35-16-28-15-32-35;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37);2-5,8-9,12-13,15-17,23H,6-7,10-11,14,27H2,1H3;2*1H4/t18-,24+;17-,23+;;/m00../s1
InChIKeyBQUSGTZRHAPOFU-HCWGXCSHSA-N
MW1171.31 g/mol
LogP10.70
Rot. Bonds8

About tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 157433380) has the molecular formula C57H68BrN15O4S2 and a molecular weight of 1171.31 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID157433380
Molecular FormulaC57H68BrN15O4S2
Molecular Weight1171.31 g/mol
Exact Mass1169.42
IUPAC Nametert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC.C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(-n6cncn6)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H33BrN6O3S.C26H27N9OS.2CH4/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-17-23(27)26(14-36-17)6-10-33(11-7-26)25-31-13-21(24-30-9-12-34(24)25)37-20-5-8-29-22-18(20)3-2-4-19(22)35-16-28-15-32-35;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37);2-5,8-9,12-13,15-17,23H,6-7,10-11,14,27H2,1H3;2*1H4/t18-,24+;17-,23+;;/m00../s1
InChIKeyBQUSGTZRHAPOFU-HCWGXCSHSA-N
XLogP10.70
TPSA206.16 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.31
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Related Compounds

CID 157458251
CID 157458251
CID 158120263
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CID 158531790
CID 158531790
CID 158709146
CID 158709146
CID 158980510
CID 158980510
CID 159609334
CID 159609334
CID 162066300
CID 162066300
CID 167557579
CID 167557579
tert-butyl N-[(3S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
CID 146482695
tert-butyl N-[(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 146535891
tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 149168843
CID 157115347
CID 157115347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 157433380) is tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C.C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(-n6cncn6)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is BQUSGTZRHAPOFU-HCWGXCSHSA-N. The full InChI is InChI=1S/C29H33BrN6O3S.C26H27N9OS.2CH4/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-17-23(27)26(14-36-17)6-10-33(11-7-26)25-31-13-21(24-30-9-12-34(24)25)37-20-5-8-29-22-18(20)3-2-4-19(22)35-16-28-15-32-35;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37);2-5,8-9,12-13,15-17,23H,6-7,10-11,14,27H2,1H3;2*1H4/t18-,24+;17-,23+;;/m00../s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 1171.31 g/mol, XLogP of 10.70, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methane;(3S,4S)-3-methyl-8-[8-[8-(1,2,4-triazol-1-yl)quinolin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 157433380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).