2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C29H44ClN7O4SSi — CID 171782749

About 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate

2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 171782749) has the molecular formula C29H44ClN7O4SSi and a molecular weight of 650.32 g/mol. Its IUPAC name is 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 171782749
• Molecular Formula: C29H44ClN7O4SSi
• Molecular Weight: 650.32 g/mol
• Exact Mass: 649.26
• IUPAC Name: 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CN(C(=O)OCC[Si](C)(C)C)CCC12CCN(c1cnc(Sc3ccnc(N)c3Cl)cn1)CC2
• InChI: InChI=1S/C29H44ClN7O4SSi/c1-28(2,3)41-26(38)35-21-19-37(27(39)40-15-16-43(4,5)6)14-10-29(21)8-12-36(13-9-29)22-17-34-23(18-33-22)42-20-7-11-32-25(31)24(20)30/h7,11,17-18,21H,8-10,12-16,19H2,1-6H3,(H2,31,32)(H,35,38)
• InChIKey: YLGUFSZGKNKBQY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.32
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 171782749) is 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)NC1CN(C(=O)OCC[Si](C)(C)C)CCC12CCN(c1cnc(Sc3ccnc(N)c3Cl)cn1)CC2.

What is the InChIKey of 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is YLGUFSZGKNKBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44ClN7O4SSi/c1-28(2,3)41-26(38)35-21-19-37(27(39)40-15-16-43(4,5)6)14-10-29(21)8-12-36(13-9-29)22-17-34-23(18-33-22)42-20-7-11-32-25(31)24(20)30/h7,11,17-18,21H,8-10,12-16,19H2,1-6H3,(H2,31,32)(H,35,38).

What are the key properties of 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 650.32 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171782749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).