N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine

C55H58F4N6OSi — CID 176776771

About N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine

N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine (PubChem CID 176776771) has the molecular formula C55H58F4N6OSi and a molecular weight of 925.20 g/mol. Its IUPAC name is N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine.

Molecular Properties

• Compound Name: N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine
• PubChem CID: 176776771
• Molecular Formula: C55H58F4N6OSi
• Molecular Weight: 925.20 g/mol
• Exact Mass: 924.45
• IUPAC Name: N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine
• SMILES: [2H]C([2H])(Oc1nc(N2CCCC3CC32)c2cnc(-c3cc(N=C(c4ccccc4)c4ccccc4)cc4cc(F)c(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2
• InChI: InChI=1S/C55H58F4N6OSi/c1-33(2)67(34(3)4,35(5)6)24-20-42-47-39(26-45(57)48(42)58)25-41(61-50(36-15-9-7-10-16-36)37-17-11-8-12-18-37)28-43(47)51-49(59)52-44(30-60-51)53(65-23-13-19-38-27-46(38)65)63-54(62-52)66-32-55-21-14-22-64(55)31-40(56)29-55/h7-12,15-18,25-26,28,30,33-35,38,40,46H,13-14,19,21-23,27,29,31-32H2,1-6H3/t38?,40-,46?,55+/m1/s1/i32D2
• InChIKey: JYZGNVGWVZJHMO-WNZRIHORSA-N
• XLogP: 12.94
• TPSA: 66.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.20
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine?

The IUPAC name of N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine (CID 176776771) is N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine.

What is the SMILES notation for N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine?

The canonical SMILES for N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine is [2H]C([2H])(Oc1nc(N2CCCC3CC32)c2cnc(-c3cc(N=C(c4ccccc4)c4ccccc4)cc4cc(F)c(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2.

What is the InChIKey of N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine?

The InChIKey is JYZGNVGWVZJHMO-WNZRIHORSA-N. The full InChI is InChI=1S/C55H58F4N6OSi/c1-33(2)67(34(3)4,35(5)6)24-20-42-47-39(26-45(57)48(42)58)25-41(61-50(36-15-9-7-10-16-36)37-17-11-8-12-18-37)28-43(47)51-49(59)52-44(30-60-51)53(65-23-13-19-38-27-46(38)65)63-54(62-52)66-32-55-21-14-22-64(55)31-40(56)29-55/h7-12,15-18,25-26,28,30,33-35,38,40,46H,13-14,19,21-23,27,29,31-32H2,1-6H3/t38?,40-,46?,55+/m1/s1/i32D2.

What are the key properties of N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine?

N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine has a molecular weight of 925.20 g/mol, XLogP of 12.94, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-azabicyclo[4.1.0]heptan-2-yl)-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine is sourced from PubChem (CID 176776771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).