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

C22H30Cl2N6OS2 — CID 118247980

IUPAC(R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-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(Sc3ccnc(Cl)c3Cl)c(N)n1)CC2
InChIInChI=1S/C22H30Cl2N6OS2/c1-21(2,3)33(31)29-15-5-4-7-22(15)8-11-30(12-9-22)16-13-27-20(19(25)28-16)32-14-6-10-26-18(24)17(14)23/h6,10,13,15,29H,4-5,7-9,11-12H2,1-3H3,(H2,25,28)/t15-,33-/m1/s1
InChIKeyTWUPZPLVGFIXLQ-RQOHWKINSA-N
MW529.56 g/mol
LogP5.10
Rot. Bonds5

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

(R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118247980) has the molecular formula C22H30Cl2N6OS2 and a molecular weight of 529.56 g/mol. Its IUPAC name is (R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-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-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID118247980
Molecular FormulaC22H30Cl2N6OS2
Molecular Weight529.56 g/mol
Exact Mass528.13
IUPAC Name(R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-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(Sc3ccnc(Cl)c3Cl)c(N)n1)CC2
InChIInChI=1S/C22H30Cl2N6OS2/c1-21(2,3)33(31)29-15-5-4-7-22(15)8-11-30(12-9-22)16-13-27-20(19(25)28-16)32-14-6-10-26-18(24)17(14)23/h6,10,13,15,29H,4-5,7-9,11-12H2,1-3H3,(H2,25,28)/t15-,33-/m1/s1
InChIKeyTWUPZPLVGFIXLQ-RQOHWKINSA-N
XLogP5.10
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-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
(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
(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
US10336774, Example 77
CID 118238297
US10336774, Example 91
CID 118247712
US10336774, Example 92
CID 118247725

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-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-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118247980) is (R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-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-[(2,3-dichloro-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-[(2,3-dichloro-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(Sc3ccnc(Cl)c3Cl)c(N)n1)CC2.
What is the InChIKey of (R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is TWUPZPLVGFIXLQ-RQOHWKINSA-N. The full InChI is InChI=1S/C22H30Cl2N6OS2/c1-21(2,3)33(31)29-15-5-4-7-22(15)8-11-30(12-9-22)16-13-27-20(19(25)28-16)32-14-6-10-26-18(24)17(14)23/h6,10,13,15,29H,4-5,7-9,11-12H2,1-3H3,(H2,25,28)/t15-,33-/m1/s1.
What are the key properties of (R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(4R)-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 529.56 g/mol, XLogP of 5.10, 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-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118247980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).