1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one

C63H80Cl2F8N12O11Si2 — CID 174147142

About 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one

1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one (PubChem CID 174147142) has the molecular formula C63H80Cl2F8N12O11Si2 and a molecular weight of 1460.47 g/mol. Its IUPAC name is 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one.

Molecular Properties

• Compound Name: 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one
• PubChem CID: 174147142
• Molecular Formula: C63H80Cl2F8N12O11Si2
• Molecular Weight: 1460.47 g/mol
• Exact Mass: 1458.49
• IUPAC Name: 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one
• SMILES: COC1CC2(C1)CN(C(C(=O)C(c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c([N+](=O)[O-])cc1F)N1CC3(CC(OC)C3)C1)c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c([N+](=O)[O-])cc1F)C2
• InChI: InChI=1S/C63H80Cl2F8N12O11Si2/c1-35(74-54-49-41(62(68,69)70)27-80(56(49)78-58(64)76-54)33-93-15-17-97(5,6)7)11-13-95-47-19-39(43(66)21-45(47)84(87)88)51(82-29-60(30-82)23-37(24-60)91-3)53(86)52(83-31-61(32-83)25-38(26-61)92-4)40-20-48(46(85(89)90)22-44(40)67)96-14-12-36(2)75-55-50-42(63(71,72)73)28-81(57(50)79-59(65)77-55)34-94-16-18-98(8,9)10/h19-22,27-28,35-38,51-52H,11-18,23-26,29-34H2,1-10H3,(H,74,76,78)(H,75,77,79)
• InChIKey: GGCIQAVKAHRWHC-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 250.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.47
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one?

The IUPAC name of 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one (CID 174147142) is 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one.

What is the SMILES notation for 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one?

The canonical SMILES for 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one is COC1CC2(C1)CN(C(C(=O)C(c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c([N+](=O)[O-])cc1F)N1CC3(CC(OC)C3)C1)c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c([N+](=O)[O-])cc1F)C2.

What is the InChIKey of 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one?

The InChIKey is GGCIQAVKAHRWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80Cl2F8N12O11Si2/c1-35(74-54-49-41(62(68,69)70)27-80(56(49)78-58(64)76-54)33-93-15-17-97(5,6)7)11-13-95-47-19-39(43(66)21-45(47)84(87)88)51(82-29-60(30-82)23-37(24-60)91-3)53(86)52(83-31-61(32-83)25-38(26-61)92-4)40-20-48(46(85(89)90)22-44(40)67)96-14-12-36(2)75-55-50-42(63(71,72)73)28-81(57(50)79-59(65)77-55)34-94-16-18-98(8,9)10/h19-22,27-28,35-38,51-52H,11-18,23-26,29-34H2,1-10H3,(H,74,76,78)(H,75,77,79).

What are the key properties of 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one?

1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one has a molecular weight of 1460.47 g/mol, XLogP of 14.35, 32 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-1,3-bis(6-methoxy-2-azaspiro[3.3]heptan-2-yl)propan-2-one is sourced from PubChem (CID 174147142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).