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

C19H24ClN7OS — CID 135257097

IUPACN'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3/N=C/N)CC2)CO1
InChIInChI=1S/C19H24ClN7OS/c1-12-8-19(10-28-12)3-6-27(7-4-19)18-17(25-11-21)26-14(9-24-18)29-13-2-5-23-16(22)15(13)20/h2,5,9,11-12H,3-4,6-8,10H2,1H3,(H2,22,23)(H2,21,25,26)/t12-/m0/s1
InChIKeyISSNFYWTPFTRJG-LBPRGKRZSA-N
MW433.97 g/mol
LogP3.27
Rot. Bonds4

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

N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide (PubChem CID 135257097) has the molecular formula C19H24ClN7OS and a molecular weight of 433.97 g/mol. Its IUPAC name is N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide
PubChem CID135257097
Molecular FormulaC19H24ClN7OS
Molecular Weight433.97 g/mol
Exact Mass433.15
IUPAC NameN'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3/N=C/N)CC2)CO1
InChIInChI=1S/C19H24ClN7OS/c1-12-8-19(10-28-12)3-6-27(7-4-19)18-17(25-11-21)26-14(9-24-18)29-13-2-5-23-16(22)15(13)20/h2,5,9,11-12H,3-4,6-8,10H2,1H3,(H2,22,23)(H2,21,25,26)/t12-/m0/s1
InChIKeyISSNFYWTPFTRJG-LBPRGKRZSA-N
XLogP3.27
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide
CID 163881353
[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-4-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 135257301
[6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 166915043
2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile
CID 163941747
[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
CID 166736113
(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 139427196
[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol
CID 166990219
[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
[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
[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
(3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 174367824
4-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine;formonitrile
CID 145210242

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide?
The IUPAC name of N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide (CID 135257097) is N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide.
What is the SMILES notation for N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide?
The canonical SMILES for N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3/N=C/N)CC2)CO1.
What is the InChIKey of N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide?
The InChIKey is ISSNFYWTPFTRJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24ClN7OS/c1-12-8-19(10-28-12)3-6-27(7-4-19)18-17(25-11-21)26-14(9-24-18)29-13-2-5-23-16(22)15(13)20/h2,5,9,11-12H,3-4,6-8,10H2,1H3,(H2,22,23)(H2,21,25,26)/t12-/m0/s1.
What are the key properties of N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide?
N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide has a molecular weight of 433.97 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide is sourced from PubChem (CID 135257097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).