tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate

C26H34ClN7O2S — CID 171782723

IUPACtert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCNCC5NC(=O)OC(C)(C)C)CC4)cn3)ccc2n1
InChIInChI=1S/C26H34ClN7O2S/c1-25(2,3)36-24(35)31-20-13-28-10-7-26(20)8-11-34(12-9-26)21-14-30-22(15-29-21)37-19-6-5-18-17(23(19)27)16-33(4)32-18/h5-6,14-16,20,28H,7-13H2,1-4H3,(H,31,35)
InChIKeyIEUNUQOCRFWSCE-UHFFFAOYSA-N
MW544.13 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate

tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate (PubChem CID 171782723) has the molecular formula C26H34ClN7O2S and a molecular weight of 544.13 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate
PubChem CID171782723
Molecular FormulaC26H34ClN7O2S
Molecular Weight544.13 g/mol
Exact Mass543.22
IUPAC Nametert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCNCC5NC(=O)OC(C)(C)C)CC4)cn3)ccc2n1
InChIInChI=1S/C26H34ClN7O2S/c1-25(2,3)36-24(35)31-20-13-28-10-7-26(20)8-11-34(12-9-26)21-14-30-22(15-29-21)37-19-6-5-18-17(23(19)27)16-33(4)32-18/h5-6,14-16,20,28H,7-13H2,1-4H3,(H,31,35)
InChIKeyIEUNUQOCRFWSCE-UHFFFAOYSA-N
XLogP4.64
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.13
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
CID 171782781
2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782749
tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
CID 166465234
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782778
4-chloro-5-(5-chloropyrazin-2-yl)sulfanyl-2-methylindazole
CID 171782732
tert-butyl N-(8-azaspiro[4.5]decan-10-yl)carbamate
CID 83680565
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride
CID 161078254
(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride
CID 167562887
tert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 167464982
tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 167464944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate (CID 171782723) is tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate is Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCNCC5NC(=O)OC(C)(C)C)CC4)cn3)ccc2n1.
What is the InChIKey of tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate?
The InChIKey is IEUNUQOCRFWSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O2S/c1-25(2,3)36-24(35)31-20-13-28-10-7-26(20)8-11-34(12-9-26)21-14-30-22(15-29-21)37-19-6-5-18-17(23(19)27)16-33(4)32-18/h5-6,14-16,20,28H,7-13H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate?
tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate has a molecular weight of 544.13 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate is sourced from PubChem (CID 171782723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).