(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C18H24ClN7OS — CID 118247899

IUPAC(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCC1OC[C@@H](N)C12CCN(c1cnc(Sc3ccnc(N)c3Cl)c(N)n1)CC2
InChIInChI=1S/C18H24ClN7OS/c1-10-18(12(20)9-27-10)3-6-26(7-4-18)13-8-24-17(16(22)25-13)28-11-2-5-23-15(21)14(11)19/h2,5,8,10,12H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10?,12-/m1/s1
InChIKeyVNAABOFFUCKIMT-TVKKRMFBSA-N
MW421.96 g/mol
LogP2.17
Rot. Bonds3

About (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247899) has the molecular formula C18H24ClN7OS and a molecular weight of 421.96 g/mol. Its IUPAC name is (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID118247899
Molecular FormulaC18H24ClN7OS
Molecular Weight421.96 g/mol
Exact Mass421.15
IUPAC Name(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCC1OC[C@@H](N)C12CCN(c1cnc(Sc3ccnc(N)c3Cl)c(N)n1)CC2
InChIInChI=1S/C18H24ClN7OS/c1-10-18(12(20)9-27-10)3-6-26(7-4-18)13-8-24-17(16(22)25-13)28-11-2-5-23-15(21)14(11)19/h2,5,8,10,12H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10?,12-/m1/s1
InChIKeyVNAABOFFUCKIMT-TVKKRMFBSA-N
XLogP2.17
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.96
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123693552
8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine
CID 123510946
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;butanedioic acid
CID 146454292
(3aR)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5,4'-piperidine]-4-amine
CID 150621154
1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[3,4-dihydro-2H-naphthalene-1,4'-piperidine]-2-amine
CID 142434017
7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
CID 123271805
(5S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 135337300
1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 142433883
(2R)-2-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[2,3-dihydroindene-1,4'-piperidine]-4-carbonitrile
CID 142433799
3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-(3-cyclopropyl-8-azaspiro[4.5]dec-2-en-8-yl)pyrazin-2-amine
CID 163831275
8-[6-amino-5-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123512951
8-[6-amino-5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123630889

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 118247899) is (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is CC1OC[C@@H](N)C12CCN(c1cnc(Sc3ccnc(N)c3Cl)c(N)n1)CC2.
What is the InChIKey of (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is VNAABOFFUCKIMT-TVKKRMFBSA-N. The full InChI is InChI=1S/C18H24ClN7OS/c1-10-18(12(20)9-27-10)3-6-26(7-4-18)13-8-24-17(16(22)25-13)28-11-2-5-23-15(21)14(11)19/h2,5,8,10,12H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10?,12-/m1/s1.
What are the key properties of (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 421.96 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-1-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).