2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C45H58F2N6O3Si — CID 169013118

About 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 169013118) has the molecular formula C45H58F2N6O3Si and a molecular weight of 797.08 g/mol. Its IUPAC name is 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 169013118
• Molecular Formula: C45H58F2N6O3Si
• Molecular Weight: 797.08 g/mol
• Exact Mass: 796.43
• IUPAC Name: 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: COCOc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3Cc4c(F)cncc4CC3C)C2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C45H58F2N6O3Si/c1-28(2)57(29(3)4,30(5)6)18-15-36-39(46)13-12-32-20-35(56-27-54-9)21-42(43(32)36)52-17-14-37-41(25-52)49-45(55-26-34-11-10-16-51(34)8)50-44(37)53-24-38-33(19-31(53)7)22-48-23-40(38)47/h12-13,20-23,28-31,34H,10-11,14,16-17,19,24-27H2,1-9H3/t31?,34-/m0/s1
• InChIKey: NQTQOVCLULHCLX-AEHIRBQFSA-N
• XLogP: 8.84
• TPSA: 76.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.08
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 169013118) is 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is COCOc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3Cc4c(F)cncc4CC3C)C2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is NQTQOVCLULHCLX-AEHIRBQFSA-N. The full InChI is InChI=1S/C45H58F2N6O3Si/c1-28(2)57(29(3)4,30(5)6)18-15-36-39(46)13-12-32-20-35(56-27-54-9)21-42(43(32)36)52-17-14-37-41(25-52)49-45(55-26-34-11-10-16-51(34)8)50-44(37)53-24-38-33(19-31(53)7)22-48-23-40(38)47/h12-13,20-23,28-31,34H,10-11,14,16-17,19,24-27H2,1-9H3/t31?,34-/m0/s1.

What are the key properties of 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 797.08 g/mol, XLogP of 8.84, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 169013118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).