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 118238400

IUPACN-[(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-FJNJALAMSA-N
MW529.56 g/mol
LogP5.10
Rot. Bonds5

About 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

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 118238400) has the molecular formula C22H30Cl2N6OS2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 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 NameN-[(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 CID118238400
Molecular FormulaC22H30Cl2N6OS2
Molecular Weight529.56 g/mol
Exact Mass528.13
IUPAC NameN-[(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-FJNJALAMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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 118238400) is 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 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 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 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-FJNJALAMSA-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 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?
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 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 118238400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).