[5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C56H63F2N9O4 — CID 176552247

About [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

[5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 176552247) has the molecular formula C56H63F2N9O4 and a molecular weight of 964.17 g/mol. Its IUPAC name is [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• PubChem CID: 176552247
• Molecular Formula: C56H63F2N9O4
• Molecular Weight: 964.17 g/mol
• Exact Mass: 963.50
• IUPAC Name: [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]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[C@H]5CC[C@@H](COc6nc(N7CC8CC9CC9CC(C7)N8)c7cnc(-c8cccc9cccc(F)c89)c(F)c7n6)N5C)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C56H63F2N9O4/c1-32(2)44-22-45(49(69)23-48(44)68)55(70)67-26-35-11-10-33(18-38(35)27-67)25-64-14-16-65(17-15-64)30-41-12-13-42(63(41)3)31-71-56-61-53-46(54(62-56)66-28-39-20-36-19-37(36)21-40(29-66)60-39)24-59-52(51(53)58)43-8-4-6-34-7-5-9-47(57)50(34)43/h4-11,18,22-24,32,36-37,39-42,60,68-69H,12-17,19-21,25-31H2,1-3H3/t36?,37?,39?,40?,41-,42+/m1/s1
• InChIKey: UMPKVFJGBYRXHB-KCAVRCJCSA-N
• XLogP: 8.05
• TPSA: 133.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.17
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The IUPAC name of [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 176552247) is [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]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-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The canonical SMILES for [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]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[C@H]5CC[C@@H](COc6nc(N7CC8CC9CC9CC(C7)N8)c7cnc(-c8cccc9cccc(F)c89)c(F)c7n6)N5C)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The InChIKey is UMPKVFJGBYRXHB-KCAVRCJCSA-N. The full InChI is InChI=1S/C56H63F2N9O4/c1-32(2)44-22-45(49(69)23-48(44)68)55(70)67-26-35-11-10-33(18-38(35)27-67)25-64-14-16-65(17-15-64)30-41-12-13-42(63(41)3)31-71-56-61-53-46(54(62-56)66-28-39-20-36-19-37(36)21-40(29-66)60-39)24-59-52(51(53)58)43-8-4-6-34-7-5-9-47(57)50(34)43/h4-11,18,22-24,32,36-37,39-42,60,68-69H,12-17,19-21,25-31H2,1-3H3/t36?,37?,39?,40?,41-,42+/m1/s1.

What are the key properties of [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

[5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 964.17 g/mol, XLogP of 8.05, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 176552247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).