2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one

C31H44ClN7O3Si — CID 153397003

About 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 153397003) has the molecular formula C31H44ClN7O3Si and a molecular weight of 626.28 g/mol. Its IUPAC name is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 153397003
• Molecular Formula: C31H44ClN7O3Si
• Molecular Weight: 626.28 g/mol
• Exact Mass: 625.30
• IUPAC Name: 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)n(C)c(=O)c34)ccc2n1
• InChI: InChI=1S/C31H44ClN7O3Si/c1-7-39-17-23-24(35-39)9-8-21(26(23)32)22-16-38(19-41-14-15-43(4,5)6)28-25(22)29(40)36(3)30(34-28)37-12-10-31(11-13-37)18-42-20(2)27(31)33/h8-9,16-17,20,27H,7,10-15,18-19,33H2,1-6H3/t20-,27+/m0/s1
• InChIKey: YDINATMIWBVNST-CCLHPLFOSA-N
• XLogP: 5.07
• TPSA: 105.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.28
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 153397003) is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one is CCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)n(C)c(=O)c34)ccc2n1.

What is the InChIKey of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is YDINATMIWBVNST-CCLHPLFOSA-N. The full InChI is InChI=1S/C31H44ClN7O3Si/c1-7-39-17-23-24(35-39)9-8-21(26(23)32)22-16-38(19-41-14-15-43(4,5)6)28-25(22)29(40)36(3)30(34-28)37-12-10-31(11-13-37)18-42-20(2)27(31)33/h8-9,16-17,20,27H,7,10-15,18-19,33H2,1-6H3/t20-,27+/m0/s1.

What are the key properties of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one?

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 626.28 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 153397003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).