[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone

C42H45FN10O6 — CID 178030919

IUPAC[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)c5ccc(-c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)n6)c(F)c5)[C@H](CO)C4)cc3C2)c(O)cc1O
InChIInChI=1S/C42H45FN10O6/c1-24(2)32-15-33(36(56)16-35(32)55)40(58)52-20-27-4-3-25(13-28(27)21-52)19-50-7-8-53(30(22-50)23-54)39(57)26-5-6-31(34(43)14-26)38-47-37(29-17-45-41(44)46-18-29)48-42(49-38)51-9-11-59-12-10-51/h3-6,13-18,24,30,54-56H,7-12,19-23H2,1-2H3,(H2,44,45,46)/t30-/m0/s1
InChIKeyMJNOXJUVTMZHIE-PMERELPUSA-N
MW804.88 g/mol
LogP3.56
Rot. Bonds9

About [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone

[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone (PubChem CID 178030919) has the molecular formula C42H45FN10O6 and a molecular weight of 804.88 g/mol. Its IUPAC name is [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone
PubChem CID178030919
Molecular FormulaC42H45FN10O6
Molecular Weight804.88 g/mol
Exact Mass804.35
IUPAC Name[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)c5ccc(-c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)n6)c(F)c5)[C@H](CO)C4)cc3C2)c(O)cc1O
InChIInChI=1S/C42H45FN10O6/c1-24(2)32-15-33(36(56)16-35(32)55)40(58)52-20-27-4-3-25(13-28(27)21-52)19-50-7-8-53(30(22-50)23-54)39(57)26-5-6-31(34(43)14-26)38-47-37(29-17-45-41(44)46-18-29)48-42(49-38)51-9-11-59-12-10-51/h3-6,13-18,24,30,54-56H,7-12,19-23H2,1-2H3,(H2,44,45,46)/t30-/m0/s1
InChIKeyMJNOXJUVTMZHIE-PMERELPUSA-N
XLogP3.56
TPSA207.49 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.88
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[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
CID 176552289
CID 176552289
[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 [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone (CID 178030919) is [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)c5ccc(-c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)n6)c(F)c5)[C@H](CO)C4)cc3C2)c(O)cc1O.
What is the InChIKey of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone?
The InChIKey is MJNOXJUVTMZHIE-PMERELPUSA-N. The full InChI is InChI=1S/C42H45FN10O6/c1-24(2)32-15-33(36(56)16-35(32)55)40(58)52-20-27-4-3-25(13-28(27)21-52)19-50-7-8-53(30(22-50)23-54)39(57)26-5-6-31(34(43)14-26)38-47-37(29-17-45-41(44)46-18-29)48-42(49-38)51-9-11-59-12-10-51/h3-6,13-18,24,30,54-56H,7-12,19-23H2,1-2H3,(H2,44,45,46)/t30-/m0/s1.
What are the key properties of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone?
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone has a molecular weight of 804.88 g/mol, XLogP of 3.56, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 178030919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).