(2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine

C19H26ClN7OS — CID 118247744

IUPAC(2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine
SMILESCO[C@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)C1
InChIInChI=1S/C19H26ClN7OS/c1-28-11-8-13(21)19(9-11)3-6-27(7-4-19)14-10-25-18(17(23)26-14)29-12-2-5-24-16(22)15(12)20/h2,5,10-11,13H,3-4,6-9,21H2,1H3,(H2,22,24)(H2,23,26)/t11-,13+/m0/s1
InChIKeyBROHEWIHUOOTIL-WCQYABFASA-N
MW435.99 g/mol
LogP2.56
Rot. Bonds4

About (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine

(2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247744) has the molecular formula C19H26ClN7OS and a molecular weight of 435.99 g/mol. Its IUPAC name is (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine
PubChem CID118247744
Molecular FormulaC19H26ClN7OS
Molecular Weight435.99 g/mol
Exact Mass435.16
IUPAC Name(2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine
SMILESCO[C@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)C1
InChIInChI=1S/C19H26ClN7OS/c1-28-11-8-13(21)19(9-11)3-6-27(7-4-19)14-10-25-18(17(23)26-14)29-12-2-5-24-16(22)15(12)20/h2,5,10-11,13H,3-4,6-9,21H2,1H3,(H2,22,24)(H2,23,26)/t11-,13+/m0/s1
InChIKeyBROHEWIHUOOTIL-WCQYABFASA-N
XLogP2.56
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.99
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine (CID 118247744) is (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine is CO[C@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)C1.
What is the InChIKey of (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine?
The InChIKey is BROHEWIHUOOTIL-WCQYABFASA-N. The full InChI is InChI=1S/C19H26ClN7OS/c1-28-11-8-13(21)19(9-11)3-6-27(7-4-19)14-10-25-18(17(23)26-14)29-12-2-5-24-16(22)15(12)20/h2,5,10-11,13H,3-4,6-9,21H2,1H3,(H2,22,24)(H2,23,26)/t11-,13+/m0/s1.
What are the key properties of (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine?
(2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine has a molecular weight of 435.99 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).