3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one

C16H14BrF2N3O2 — CID 90587170

IUPAC3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
SMILESO=C(CCc1cc(Br)ccc1OC(F)F)N1Cc2cncnc2C1
InChIInChI=1S/C16H14BrF2N3O2/c17-12-2-3-14(24-16(18)19)10(5-12)1-4-15(23)22-7-11-6-20-9-21-13(11)8-22/h2-3,5-6,9,16H,1,4,7-8H2
InChIKeySVFUCYGCFGCLRL-UHFFFAOYSA-N
MW398.21 g/mol
LogP3.32
Rot. Bonds5

About 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one

3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one (PubChem CID 90587170) has the molecular formula C16H14BrF2N3O2 and a molecular weight of 398.21 g/mol. Its IUPAC name is 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
PubChem CID90587170
Molecular FormulaC16H14BrF2N3O2
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Name3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
SMILESO=C(CCc1cc(Br)ccc1OC(F)F)N1Cc2cncnc2C1
InChIInChI=1S/C16H14BrF2N3O2/c17-12-2-3-14(24-16(18)19)10(5-12)1-4-15(23)22-7-11-6-20-9-21-13(11)8-22/h2-3,5-6,9,16H,1,4,7-8H2
InChIKeySVFUCYGCFGCLRL-UHFFFAOYSA-N
XLogP3.32
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153933
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one
CID 121157282
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one
CID 121151241
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one
CID 90586676
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-methylphenyl)ethanone
CID 71805760
2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione
CID 90585397
3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
CID 121190953
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111095453
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
(2R)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylpropan-1-one
CID 138005206
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 43221984

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one (CID 90587170) is 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one is O=C(CCc1cc(Br)ccc1OC(F)F)N1Cc2cncnc2C1.
What is the InChIKey of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The InChIKey is SVFUCYGCFGCLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N3O2/c17-12-2-3-14(24-16(18)19)10(5-12)1-4-15(23)22-7-11-6-20-9-21-13(11)8-22/h2-3,5-6,9,16H,1,4,7-8H2.
What are the key properties of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one has a molecular weight of 398.21 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 90587170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).