5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine

C32H46N6O5S — CID 175075149

About 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine

5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine (PubChem CID 175075149) has the molecular formula C32H46N6O5S and a molecular weight of 626.82 g/mol. Its IUPAC name is 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine.

Molecular Properties

• Compound Name: 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine
• PubChem CID: 175075149
• Molecular Formula: C32H46N6O5S
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.33
• IUPAC Name: 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine
• SMILES: CC1CN(c2nc(C(C)(C)C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)N(c2cccc(N)n2)S(=O)O)C(C)(C)C1
• InChI: InChI=1S/C32H46N6O5S/c1-20-18-32(8,9)37(19-20)27-23(28(39)38(44(41)42)25-12-10-11-24(33)34-25)17-22(26(35-27)30(2,3)4)21-13-15-36(16-14-21)29(40)43-31(5,6)7/h10-13,17,20H,14-16,18-19H2,1-9H3,(H2,33,34)(H,41,42)
• InChIKey: NCKDUKITSWQUNQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine?

The IUPAC name of 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine (CID 175075149) is 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine.

What is the SMILES notation for 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine?

The canonical SMILES for 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine is CC1CN(c2nc(C(C)(C)C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)N(c2cccc(N)n2)S(=O)O)C(C)(C)C1.

What is the InChIKey of 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine?

The InChIKey is NCKDUKITSWQUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O5S/c1-20-18-32(8,9)37(19-20)27-23(28(39)38(44(41)42)25-12-10-11-24(33)34-25)17-22(26(35-27)30(2,3)4)21-13-15-36(16-14-21)29(40)43-31(5,6)7/h10-13,17,20H,14-16,18-19H2,1-9H3,(H2,33,34)(H,41,42).

What are the key properties of 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine?

5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine has a molecular weight of 626.82 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-amino-2-pyridinyl)-sulfinocarbamoyl]-2-tert-butyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-6-(2,2,4-trimethylpyrrolidin-1-yl)pyridine is sourced from PubChem (CID 175075149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).