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

C22H24ClN7OS — CID 164745683

IUPAC(3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(-c5cnccn5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C22H24ClN7OS/c1-14-21(24)22(13-31-14)3-8-30(9-4-22)17-11-29-18(12-28-17)32-16-2-5-27-20(19(16)23)15-10-25-6-7-26-15/h2,5-7,10-12,14,21H,3-4,8-9,13,24H2,1H3/t14-,21+/m0/s1
InChIKeyYGMNXISRQKCISB-LHSJRXKWSA-N
MW470.00 g/mol
LogP3.47
Rot. Bonds4

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

(3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164745683) has the molecular formula C22H24ClN7OS and a molecular weight of 470.00 g/mol. Its IUPAC name is (3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164745683
Molecular FormulaC22H24ClN7OS
Molecular Weight470.00 g/mol
Exact Mass469.15
IUPAC Name(3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(-c5cnccn5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C22H24ClN7OS/c1-14-21(24)22(13-31-14)3-8-30(9-4-22)17-11-29-18(12-28-17)32-16-2-5-27-20(19(16)23)15-10-25-6-7-26-15/h2,5-7,10-12,14,21H,3-4,8-9,13,24H2,1H3/t14-,21+/m0/s1
InChIKeyYGMNXISRQKCISB-LHSJRXKWSA-N
XLogP3.47
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

Batoprotafib
CID 118238370
Vociprotafib
CID 134182831
(3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164611459
US10336774, Example 52
CID 118247752
(3R,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
CID 118247772
(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146485752
(3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine
CID 162649111
US10336774, Example 48
CID 118247757
US10336774, Example 64
CID 118247775
(3S,4S)-8-(5-((3-chloro-2-fluoropyridin-4-yl)thio)-3-(methylsulfinyl)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5] decan-4-amine
CID 146447693
(3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146447695
(6-((2-amino-3-chloropyridin-4-yl)thio)-3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl) pyrazin-2-yl)methanol
CID 138544444

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164745683) is (3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-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-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(-c5cnccn5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is YGMNXISRQKCISB-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H24ClN7OS/c1-14-21(24)22(13-31-14)3-8-30(9-4-22)17-11-29-18(12-28-17)32-16-2-5-27-20(19(16)23)15-10-25-6-7-26-15/h2,5-7,10-12,14,21H,3-4,8-9,13,24H2,1H3/t14-,21+/m0/s1.
What are the key properties of (3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 470.00 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-[(3-chloro-2-pyrazin-2-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164745683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).