[5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C54H62FN9O5 — CID 176552451

About [5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

[5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 176552451) has the molecular formula C54H62FN9O5 and a molecular weight of 936.15 g/mol. Its IUPAC name is [5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-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-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• PubChem CID: 176552451
• Molecular Formula: C54H62FN9O5
• Molecular Weight: 936.15 g/mol
• Exact Mass: 935.49
• IUPAC Name: [5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-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]5C[C@@H](COc6nc(N7CC8CCCC(C7)N8)c7cnc(-c8cc(O)cc9ccccc89)c(F)c7n6)N(C)C5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C54H62FN9O5/c1-32(2)43-21-45(48(67)22-47(43)66)53(68)64-27-36-12-11-33(17-37(36)28-64)25-61-13-15-62(16-14-61)26-34-18-40(60(3)24-34)31-69-54-58-51-46(52(59-54)63-29-38-8-6-9-39(30-63)57-38)23-56-50(49(51)55)44-20-41(65)19-35-7-4-5-10-42(35)44/h4-5,7,10-12,17,19-23,32,34,38-40,57,65-67H,6,8-9,13-16,18,24-31H2,1-3H3/t34-,38?,39?,40-/m0/s1
• InChIKey: DCXLJWFDHAXKBH-JYZQSYJTSA-N
• XLogP: 7.23
• TPSA: 153.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.15
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-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-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 176552451) is [5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-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-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-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-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-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]5C[C@@H](COc6nc(N7CC8CCCC(C7)N8)c7cnc(-c8cc(O)cc9ccccc89)c(F)c7n6)N(C)C5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The InChIKey is DCXLJWFDHAXKBH-JYZQSYJTSA-N. The full InChI is InChI=1S/C54H62FN9O5/c1-32(2)43-21-45(48(67)22-47(43)66)53(68)64-27-36-12-11-33(17-37(36)28-64)25-61-13-15-62(16-14-61)26-34-18-40(60(3)24-34)31-69-54-58-51-46(52(59-54)63-29-38-8-6-9-39(30-63)57-38)23-56-50(49(51)55)44-20-41(65)19-35-7-4-5-10-42(35)44/h4-5,7,10-12,17,19-23,32,34,38-40,57,65-67H,6,8-9,13-16,18,24-31H2,1-3H3/t34-,38?,39?,40-/m0/s1.

What are the key properties of [5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

[5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 936.15 g/mol, XLogP of 7.23, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[[(3R,5S)-5-[[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 176552451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).