[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone

C45H47F3N10O5 — CID 178030959

IUPAC[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(c5cc(C(=O)N6Cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7C6)cc(C(F)(F)F)c5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C45H47F3N10O5/c1-26(2)34-17-35(39(60)18-38(34)59)43(62)57-22-28-4-3-27(13-30(28)23-57)21-54-5-7-55(8-6-54)33-15-29(14-32(16-33)45(46,47)48)42(61)58-24-36-37(25-58)52-40(31-19-50-44(49)51-20-31)53-41(36)56-9-11-63-12-10-56/h3-4,13-20,26,59-60H,5-12,21-25H2,1-2H3,(H2,49,50,51)
InChIKeyBWBWMPSITTWREB-UHFFFAOYSA-N
MW864.93 g/mol
LogP5.54
Rot. Bonds8

About [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone

[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone (PubChem CID 178030959) has the molecular formula C45H47F3N10O5 and a molecular weight of 864.93 g/mol. Its IUPAC name is [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone
PubChem CID178030959
Molecular FormulaC45H47F3N10O5
Molecular Weight864.93 g/mol
Exact Mass864.37
IUPAC Name[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(c5cc(C(=O)N6Cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7C6)cc(C(F)(F)F)c5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C45H47F3N10O5/c1-26(2)34-17-35(39(60)18-38(34)59)43(62)57-22-28-4-3-27(13-30(28)23-57)21-54-5-7-55(8-6-54)33-15-29(14-32(16-33)45(46,47)48)42(61)58-24-36-37(25-58)52-40(31-19-50-44(49)51-20-31)53-41(36)56-9-11-63-12-10-56/h3-4,13-20,26,59-60H,5-12,21-25H2,1-2H3,(H2,49,50,51)
InChIKeyBWBWMPSITTWREB-UHFFFAOYSA-N
XLogP5.54
TPSA177.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.93
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162740580
[5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[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 174195946
[1-[[1-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone
CID 174196013
[5-[[3-[[1-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552167
[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(2,3-dimethylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
CID 176552176
N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide
CID 176552177
[5-[[4-[1-[[1-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552190
[4-[1-[[1-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
CID 176552193
[5-[[3-[4-[[1-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]azetidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552242
[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
[4-[[4-[[1-[[4-(3,6-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
CID 176552281
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone (CID 178030959) is [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(c5cc(C(=O)N6Cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7C6)cc(C(F)(F)F)c5)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is BWBWMPSITTWREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F3N10O5/c1-26(2)34-17-35(39(60)18-38(34)59)43(62)57-22-28-4-3-27(13-30(28)23-57)21-54-5-7-55(8-6-54)33-15-29(14-32(16-33)45(46,47)48)42(61)58-24-36-37(25-58)52-40(31-19-50-44(49)51-20-31)53-41(36)56-9-11-63-12-10-56/h3-4,13-20,26,59-60H,5-12,21-25H2,1-2H3,(H2,49,50,51).
What are the key properties of [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone?
[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 864.93 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[3-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 178030959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).