[5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C36H42N8O5 — CID 178030901

IUPAC[5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCc5c(nc(-c6cnc(N)nc6)nc5N5CCOCC5)C4)cc3C2)c(O)cc1O
InChIInChI=1S/C36H42N8O5/c1-22(2)28-15-29(32(46)16-31(28)45)35(47)44-19-23-4-5-26(14-24(23)20-44)49-11-3-7-42-8-6-27-30(21-42)40-33(25-17-38-36(37)39-18-25)41-34(27)43-9-12-48-13-10-43/h4-5,14-18,22,45-46H,3,6-13,19-21H2,1-2H3,(H2,37,38,39)
InChIKeyRANQRWCBRRAFBB-UHFFFAOYSA-N
MW666.78 g/mol
LogP3.87
Rot. Bonds9

About [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

[5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 178030901) has the molecular formula C36H42N8O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
PubChem CID178030901
Molecular FormulaC36H42N8O5
Molecular Weight666.78 g/mol
Exact Mass666.33
IUPAC Name[5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCc5c(nc(-c6cnc(N)nc6)nc5N5CCOCC5)C4)cc3C2)c(O)cc1O
InChIInChI=1S/C36H42N8O5/c1-22(2)28-15-29(32(46)16-31(28)45)35(47)44-19-23-4-5-26(14-24(23)20-44)49-11-3-7-42-8-6-27-30(21-42)40-33(25-17-38-36(37)39-18-25)41-34(27)43-9-12-48-13-10-43/h4-5,14-18,22,45-46H,3,6-13,19-21H2,1-2H3,(H2,37,38,39)
InChIKeyRANQRWCBRRAFBB-UHFFFAOYSA-N
XLogP3.87
TPSA163.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone with MolForge

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-(2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 141419973
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide
CID 117967900
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]benzamide
CID 117972697
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide
CID 127024754
N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]benzamide
CID 127024792
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-2,4-dihydroxybenzamide
CID 127024846
[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
[5-[2-[[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]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 174198614
[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-[[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-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone
CID 176552260
[2-[1-[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]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552273

Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The IUPAC name of [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 178030901) is [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.
What is the SMILES notation for [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The canonical SMILES for [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCc5c(nc(-c6cnc(N)nc6)nc5N5CCOCC5)C4)cc3C2)c(O)cc1O.
What is the InChIKey of [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The InChIKey is RANQRWCBRRAFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O5/c1-22(2)28-15-29(32(46)16-31(28)45)35(47)44-19-23-4-5-26(14-24(23)20-44)49-11-3-7-42-8-6-27-30(21-42)40-33(25-17-38-36(37)39-18-25)41-34(27)43-9-12-48-13-10-43/h4-5,14-18,22,45-46H,3,6-13,19-21H2,1-2H3,(H2,37,38,39).
What are the key properties of [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
[5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 666.78 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 178030901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).