[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol

C18H23ClN6O2S — CID 162492872

IUPAC[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol
SMILES[2H]C([2H])(O)c1nc(Sc2ccnc(N)c2Cl)cnc1N1CCC2(CC1)COC[C@H]2N
InChIInChI=1S/C18H23ClN6O2S/c19-15-12(1-4-22-16(15)21)28-14-7-23-17(11(8-26)24-14)25-5-2-18(3-6-25)10-27-9-13(18)20/h1,4,7,13,26H,2-3,5-6,8-10,20H2,(H2,21,22)/t13-/m1/s1/i8D2
InChIKeyTVIPSKYHWXEMCO-AXIWEOSCSA-N
MW424.95 g/mol
LogP1.69
Rot. Bonds4

About [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol

[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol (PubChem CID 162492872) has the molecular formula C18H23ClN6O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol.

Molecular Properties

Compound Name[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol
PubChem CID162492872
Molecular FormulaC18H23ClN6O2S
Molecular Weight424.95 g/mol
Exact Mass424.14
IUPAC Name[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol
SMILES[2H]C([2H])(O)c1nc(Sc2ccnc(N)c2Cl)cnc1N1CCC2(CC1)COC[C@H]2N
InChIInChI=1S/C18H23ClN6O2S/c19-15-12(1-4-22-16(15)21)28-14-7-23-17(11(8-26)24-14)25-5-2-18(3-6-25)10-27-9-13(18)20/h1,4,7,13,26H,2-3,5-6,8-10,20H2,(H2,21,22)/t13-/m1/s1/i8D2
InChIKeyTVIPSKYHWXEMCO-AXIWEOSCSA-N
XLogP1.69
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol with MolForge

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Related Compounds

[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol
CID 162492945
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4R)-4-amino-2-fluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 162492921
2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyridin-3-ol
CID 135255045
[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
CID 166881307
1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol
CID 138544751
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyridinyl]methanol
CID 138544756
1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]cyclopropan-1-ol
CID 162523200
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523273
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523257
6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
CID 154662889
1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol
CID 154662904
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 155323383

Frequently Asked Questions

What is the IUPAC name of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol?
The IUPAC name of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol (CID 162492872) is [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol.
What is the SMILES notation for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol?
The canonical SMILES for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol is [2H]C([2H])(O)c1nc(Sc2ccnc(N)c2Cl)cnc1N1CCC2(CC1)COC[C@H]2N.
What is the InChIKey of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol?
The InChIKey is TVIPSKYHWXEMCO-AXIWEOSCSA-N. The full InChI is InChI=1S/C18H23ClN6O2S/c19-15-12(1-4-22-16(15)21)28-14-7-23-17(11(8-26)24-14)25-5-2-18(3-6-25)10-27-9-13(18)20/h1,4,7,13,26H,2-3,5-6,8-10,20H2,(H2,21,22)/t13-/m1/s1/i8D2.
What are the key properties of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol?
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol has a molecular weight of 424.95 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol is sourced from PubChem (CID 162492872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).