[5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C52H58FN9O4 — CID 176552288

About [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

[5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 176552288) has the molecular formula C52H58FN9O4 and a molecular weight of 892.09 g/mol. Its IUPAC name is [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• PubChem CID: 176552288
• Molecular Formula: C52H58FN9O4
• Molecular Weight: 892.09 g/mol
• Exact Mass: 891.46
• IUPAC Name: [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN([C@H]5C[C@@H](COc6nc(N7CC8CCC(C7)N8)c7cnc(-c8cccc9ccccc89)c(F)c7n6)N(C)C5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C52H58FN9O4/c1-31(2)42-21-43(46(64)22-45(42)63)51(65)62-25-34-12-11-32(19-35(34)26-62)24-59-15-17-60(18-16-59)38-20-39(58(3)29-38)30-66-52-56-49-44(50(57-52)61-27-36-13-14-37(28-61)55-36)23-54-48(47(49)53)41-10-6-8-33-7-4-5-9-40(33)41/h4-12,19,21-23,31,36-39,55,63-64H,13-18,20,24-30H2,1-3H3/t36?,37?,38-,39-/m0/s1
• InChIKey: DDYVBZUJUHWRRM-CEBXGYCKSA-N
• XLogP: 6.88
• TPSA: 133.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.09
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The IUPAC name of [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 176552288) is [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

What is the SMILES notation for [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The canonical SMILES for [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN([C@H]5C[C@@H](COc6nc(N7CC8CCC(C7)N8)c7cnc(-c8cccc9ccccc89)c(F)c7n6)N(C)C5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The InChIKey is DDYVBZUJUHWRRM-CEBXGYCKSA-N. The full InChI is InChI=1S/C52H58FN9O4/c1-31(2)42-21-43(46(64)22-45(42)63)51(65)62-25-34-12-11-32(19-35(34)26-62)24-59-15-17-60(18-16-59)38-20-39(58(3)29-38)30-66-52-56-49-44(50(57-52)61-27-36-13-14-37(28-61)55-36)23-54-48(47(49)53)41-10-6-8-33-7-4-5-9-40(33)41/h4-12,19,21-23,31,36-39,55,63-64H,13-18,20,24-30H2,1-3H3/t36?,37?,38-,39-/m0/s1.

What are the key properties of [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

[5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 892.09 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 176552288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).