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-amine

C42H50F4N6OSi — CID 176776586

About 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-amine

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-amine (PubChem CID 176776586) has the molecular formula C42H50F4N6OSi and a molecular weight of 760.99 g/mol. Its IUPAC name is 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-amine.

Molecular Properties

• Compound Name: 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-amine
• PubChem CID: 176776586
• Molecular Formula: C42H50F4N6OSi
• Molecular Weight: 760.99 g/mol
• Exact Mass: 760.39
• IUPAC Name: 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-amine
• SMILES: [2H]C([2H])(Oc1nc(N2CCCC3CC32)c2cnc(-c3cc(N)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/C42H50F4N6OSi/c1-23(2)54(24(3)4,25(5)6)14-10-30-35-27(16-33(44)36(30)45)15-29(47)18-31(35)38-37(46)39-32(20-48-38)40(52-13-7-9-26-17-34(26)52)50-41(49-39)53-22-42-11-8-12-51(42)21-28(43)19-42/h15-16,18,20,23-26,28,34H,7-9,11-13,17,19,21-22,47H2,1-6H3/t26?,28-,34?,42+/m1/s1/i22D2
• InChIKey: DLOLBKINLCSDPC-SHARMNTGSA-N
• XLogP: 9.36
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.99
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-amine?

The IUPAC name of 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-amine (CID 176776586) is 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-amine.

What is the SMILES notation for 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-amine?

The canonical SMILES for 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-amine is [2H]C([2H])(Oc1nc(N2CCCC3CC32)c2cnc(-c3cc(N)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 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-amine?

The InChIKey is DLOLBKINLCSDPC-SHARMNTGSA-N. The full InChI is InChI=1S/C42H50F4N6OSi/c1-23(2)54(24(3)4,25(5)6)14-10-30-35-27(16-33(44)36(30)45)15-29(47)18-31(35)38-37(46)39-32(20-48-38)40(52-13-7-9-26-17-34(26)52)50-41(49-39)53-22-42-11-8-12-51(42)21-28(43)19-42/h15-16,18,20,23-26,28,34H,7-9,11-13,17,19,21-22,47H2,1-6H3/t26?,28-,34?,42+/m1/s1/i22D2.

What are the key properties of 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-amine?

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-amine has a molecular weight of 760.99 g/mol, XLogP of 9.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-amine is sourced from PubChem (CID 176776586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).