(R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide

C21H28Cl2N6OS2 — CID 144887444

About (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide

(R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 144887444) has the molecular formula C21H28Cl2N6OS2 and a molecular weight of 515.54 g/mol. Its IUPAC name is (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 144887444
• Molecular Formula: C21H28Cl2N6OS2
• Molecular Weight: 515.54 g/mol
• Exact Mass: 514.11
• IUPAC Name: (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@@](=O)NC1CCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)c(N)n1)CC2
• InChI: InChI=1S/C21H28Cl2N6OS2/c1-20(2,3)32(30)28-14-4-6-21(14)7-10-29(11-8-21)15-12-26-19(18(24)27-15)31-13-5-9-25-17(23)16(13)22/h5,9,12,14,28H,4,6-8,10-11H2,1-3H3,(H2,24,27)/t14?,32-/m1/s1
• InChIKey: MIPNFDXCIJPWDM-SMGWMENWSA-N
• XLogP: 4.71
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide (CID 144887444) is (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)NC1CCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)c(N)n1)CC2.

What is the InChIKey of (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is MIPNFDXCIJPWDM-SMGWMENWSA-N. The full InChI is InChI=1S/C21H28Cl2N6OS2/c1-20(2,3)32(30)28-14-4-6-21(14)7-10-29(11-8-21)15-12-26-19(18(24)27-15)31-13-5-9-25-17(23)16(13)22/h5,9,12,14,28H,4,6-8,10-11H2,1-3H3,(H2,24,27)/t14?,32-/m1/s1.

What are the key properties of (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?

(R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 515.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 144887444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).