2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone

C24H21F2N5O3 — CID 137019934

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)N1CCOCC1
InChIInChI=1S/C24H21F2N5O3/c25-16-2-1-3-17(26)20(16)22-29-18-13-27-24(33)21(18)23(30-22)28-15-6-4-14(5-7-15)12-19(32)31-8-10-34-11-9-31/h1-7,13,27,33H,8-12H2,(H,28,29,30)
InChIKeyJQKRAPRZNVCLSB-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone

2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone (PubChem CID 137019934) has the molecular formula C24H21F2N5O3 and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone
PubChem CID137019934
Molecular FormulaC24H21F2N5O3
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)N1CCOCC1
InChIInChI=1S/C24H21F2N5O3/c25-16-2-1-3-17(26)20(16)22-29-18-13-27-24(33)21(18)23(30-22)28-15-6-4-14(5-7-15)12-19(32)31-8-10-34-11-9-31/h1-7,13,27,33H,8-12H2,(H,28,29,30)
InChIKeyJQKRAPRZNVCLSB-UHFFFAOYSA-N
XLogP3.75
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-Difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol
CID 164611094
6-[(3-Fluorophenyl)methyl]-2-morpholin-4-ylpyrrolo[3,4-d]pyrimidin-5-ol
CID 155545635
2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]piperazin-1-yl]ethanone
CID 56960350
2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]piperazin-1-yl]ethanone
CID 56960484
2-hydroxy-2-phenyl-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 56960486
1-[4-[4-[[1-(4-Fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(1-methoxypropan-2-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91189612
1-[4-[4-[[1-(4-Fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-(oxan-4-yl)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91447069
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone
CID 136648226
tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate
CID 137018958
2-(2,6-difluorophenyl)-4-(4-ethylanilino)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137019000
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide
CID 137022520
4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137028581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone (CID 137019934) is 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone is O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)N1CCOCC1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone?
The InChIKey is JQKRAPRZNVCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3/c25-16-2-1-3-17(26)20(16)22-29-18-13-27-24(33)21(18)23(30-22)28-15-6-4-14(5-7-15)12-19(32)31-8-10-34-11-9-31/h1-7,13,27,33H,8-12H2,(H,28,29,30).
What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone?
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone has a molecular weight of 465.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 137019934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).