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

C18H23Cl2N7OS — CID 118247886

IUPAC(3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cc(N)nc(Cl)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C18H23Cl2N7OS/c1-9-14(22)18(8-28-9)2-4-27(5-3-18)12-7-24-17(16(23)26-12)29-10-6-11(21)25-15(20)13(10)19/h6-7,9,14H,2-5,8,22H2,1H3,(H2,21,25)(H2,23,26)/t9-,14+/m0/s1
InChIKeyNJJRZZZXIWBVDL-LKFCYVNXSA-N
MW456.40 g/mol
LogP2.83
Rot. Bonds3

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

(3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247886) has the molecular formula C18H23Cl2N7OS and a molecular weight of 456.40 g/mol. Its IUPAC name is (3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID118247886
Molecular FormulaC18H23Cl2N7OS
Molecular Weight456.40 g/mol
Exact Mass455.11
IUPAC Name(3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cc(N)nc(Cl)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C18H23Cl2N7OS/c1-9-14(22)18(8-28-9)2-4-27(5-3-18)12-7-24-17(16(23)26-12)29-10-6-11(21)25-15(20)13(10)19/h6-7,9,14H,2-5,8,22H2,1H3,(H2,21,25)(H2,23,26)/t9-,14+/m0/s1
InChIKeyNJJRZZZXIWBVDL-LKFCYVNXSA-N
XLogP2.83
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 118247886) is (3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cc(N)nc(Cl)c4Cl)c(N)n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NJJRZZZXIWBVDL-LKFCYVNXSA-N. The full InChI is InChI=1S/C18H23Cl2N7OS/c1-9-14(22)18(8-28-9)2-4-27(5-3-18)12-7-24-17(16(23)26-12)29-10-6-11(21)25-15(20)13(10)19/h6-7,9,14H,2-5,8,22H2,1H3,(H2,21,25)(H2,23,26)/t9-,14+/m0/s1.
What are the key properties of (3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 456.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).