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

C45H52FN11O5 — CID 178030905

IUPAC[4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N5CCC(n6cc(-c7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7F)cn6)CC5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C45H52FN11O5/c1-27(2)35-18-36(38(59)19-37(35)58)44(61)56-24-30-4-3-28(17-31(30)25-56)23-53-9-5-29(6-10-53)43(60)55-11-7-34(8-12-55)57-26-33(22-50-57)40-39(46)42(54-13-15-62-16-14-54)52-41(51-40)32-20-48-45(47)49-21-32/h3-4,17-22,26-27,29,34,58-59H,5-16,23-25H2,1-2H3,(H2,47,48,49)
InChIKeyMWUHYCBHWYFBFC-UHFFFAOYSA-N
MW845.98 g/mol
LogP5.12
Rot. Bonds9

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

[4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (PubChem CID 178030905) has the molecular formula C45H52FN11O5 and a molecular weight of 845.98 g/mol. Its IUPAC name is [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
PubChem CID178030905
Molecular FormulaC45H52FN11O5
Molecular Weight845.98 g/mol
Exact Mass845.41
IUPAC Name[4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N5CCC(n6cc(-c7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7F)cn6)CC5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C45H52FN11O5/c1-27(2)35-18-36(38(59)19-37(35)58)44(61)56-24-30-4-3-28(17-31(30)25-56)23-53-9-5-29(6-10-53)43(60)55-11-7-34(8-12-55)57-26-33(22-50-57)40-39(46)42(54-13-15-62-16-14-54)52-41(51-40)32-20-48-45(47)49-21-32/h3-4,17-22,26-27,29,34,58-59H,5-16,23-25H2,1-2H3,(H2,47,48,49)
InChIKeyMWUHYCBHWYFBFC-UHFFFAOYSA-N
XLogP5.12
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.98
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]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
[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
[5-[[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]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552186
[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-[[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]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552200
[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
[5-[[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552299
[5-[[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]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552327

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (CID 178030905) is [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N5CCC(n6cc(-c7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7F)cn6)CC5)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is MWUHYCBHWYFBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52FN11O5/c1-27(2)35-18-36(38(59)19-37(35)58)44(61)56-24-30-4-3-28(17-31(30)25-56)23-53-9-5-29(6-10-53)43(60)55-11-7-34(8-12-55)57-26-33(22-50-57)40-39(46)42(54-13-15-62-16-14-54)52-41(51-40)32-20-48-45(47)49-21-32/h3-4,17-22,26-27,29,34,58-59H,5-16,23-25H2,1-2H3,(H2,47,48,49).
What are the key properties of [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?
[4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 845.98 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 178030905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).