(R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C22H31ClN6OS2 — CID 118247871

IUPAC(R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3ccncc3Cl)c(N)n1)CC2
InChIInChI=1S/C22H31ClN6OS2/c1-21(2,3)32(30)28-17-5-4-7-22(17)8-11-29(12-9-22)18-14-26-20(19(24)27-18)31-16-6-10-25-13-15(16)23/h6,10,13-14,17,28H,4-5,7-9,11-12H2,1-3H3,(H2,24,27)/t17-,32-/m1/s1
InChIKeyMVKZZLVEGGQHFC-HYJWCJBQSA-N
MW495.12 g/mol
LogP4.45
Rot. Bonds5

About (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118247871) has the molecular formula C22H31ClN6OS2 and a molecular weight of 495.12 g/mol. Its IUPAC name is (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID118247871
Molecular FormulaC22H31ClN6OS2
Molecular Weight495.12 g/mol
Exact Mass494.17
IUPAC Name(R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3ccncc3Cl)c(N)n1)CC2
InChIInChI=1S/C22H31ClN6OS2/c1-21(2,3)32(30)28-17-5-4-7-22(17)8-11-29(12-9-22)18-14-26-20(19(24)27-18)31-16-6-10-25-13-15(16)23/h6,10,13-14,17,28H,4-5,7-9,11-12H2,1-3H3,(H2,24,27)/t17-,32-/m1/s1
InChIKeyMVKZZLVEGGQHFC-HYJWCJBQSA-N
XLogP4.45
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.12
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

Batoprotafib
CID 118238370
(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118238414
US10301278, Example 42
CID 118239411
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
(4S)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118247999
(4R)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118248000
(4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 124146374
US10858359, Example 74
CID 132223029
(5S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-amine
CID 135337362
(2R)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-amine
CID 135337592
US10934302, Example 87
CID 142433994

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118247871) is (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3ccncc3Cl)c(N)n1)CC2.
What is the InChIKey of (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is MVKZZLVEGGQHFC-HYJWCJBQSA-N. The full InChI is InChI=1S/C22H31ClN6OS2/c1-21(2,3)32(30)28-17-5-4-7-22(17)8-11-29(12-9-22)18-14-26-20(19(24)27-18)31-16-6-10-25-13-15(16)23/h6,10,13-14,17,28H,4-5,7-9,11-12H2,1-3H3,(H2,24,27)/t17-,32-/m1/s1.
What are the key properties of (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 495.12 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118247871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).