2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone

C40H44FN11O5 — CID 178031016

IUPAC2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)Cn5cc(-c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)c6F)cn5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C40H44FN11O5/c1-24(2)30-14-31(33(54)15-32(30)53)39(56)51-20-26-4-3-25(13-27(26)21-51)19-48-5-7-49(8-6-48)34(55)23-52-22-29(18-45-52)36-35(41)38(50-9-11-57-12-10-50)47-37(46-36)28-16-43-40(42)44-17-28/h3-4,13-18,22,24,53-54H,5-12,19-21,23H2,1-2H3,(H2,42,43,44)
InChIKeyAMRHEUOWLNQSCV-UHFFFAOYSA-N
MW777.86 g/mol
LogP3.39
Rot. Bonds9

About 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone

2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 178031016) has the molecular formula C40H44FN11O5 and a molecular weight of 777.86 g/mol. Its IUPAC name is 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID178031016
Molecular FormulaC40H44FN11O5
Molecular Weight777.86 g/mol
Exact Mass777.35
IUPAC Name2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)Cn5cc(-c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)c6F)cn5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C40H44FN11O5/c1-24(2)30-14-31(33(54)15-32(30)53)39(56)51-20-26-4-3-25(13-27(26)21-51)19-48-5-7-49(8-6-48)34(55)23-52-22-29(18-45-52)36-35(41)38(50-9-11-57-12-10-50)47-37(46-36)28-16-43-40(42)44-17-28/h3-4,13-18,22,24,53-54H,5-12,19-21,23H2,1-2H3,(H2,42,43,44)
InChIKeyAMRHEUOWLNQSCV-UHFFFAOYSA-N
XLogP3.39
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.86
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone 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
[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-[[(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
[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
[5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methoxynaphthalen-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 176552340
[1-[[2-(2,4-Dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-[4-[[1-[[4-[ethyl(pyrrolidin-2-ylmethyl)amino]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methanone
CID 176552349
[5-[[4-[(3S,5S)-5-[[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]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552374
[4-[[(2R,5S)-5-[[4-(9,11-diazatricyclo[5.3.1.03,5]undecan-9-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
CID 176552433
N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 176552436
[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone (CID 178031016) is 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)Cn5cc(-c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)c6F)cn5)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is AMRHEUOWLNQSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN11O5/c1-24(2)30-14-31(33(54)15-32(30)53)39(56)51-20-26-4-3-25(13-27(26)21-51)19-48-5-7-49(8-6-48)34(55)23-52-22-29(18-45-52)36-35(41)38(50-9-11-57-12-10-50)47-37(46-36)28-16-43-40(42)44-17-28/h3-4,13-18,22,24,53-54H,5-12,19-21,23H2,1-2H3,(H2,42,43,44).
What are the key properties of 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone?
2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 777.86 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 178031016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).