2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C16H14F4N4O2 — CID 129064859

IUPAC2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCCC(O)Nc1nc(-c2c(F)cccc2C(F)(F)F)nc2c1C(=O)NC2
InChIInChI=1S/C16H14F4N4O2/c1-2-10(25)23-14-12-9(6-21-15(12)26)22-13(24-14)11-7(16(18,19)20)4-3-5-8(11)17/h3-5,10,25H,2,6H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyVGUBASMICSEJPT-UHFFFAOYSA-N
MW370.31 g/mol
LogP2.69
Rot. Bonds4

About 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 129064859) has the molecular formula C16H14F4N4O2 and a molecular weight of 370.31 g/mol. Its IUPAC name is 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID129064859
Molecular FormulaC16H14F4N4O2
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC Name2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCCC(O)Nc1nc(-c2c(F)cccc2C(F)(F)F)nc2c1C(=O)NC2
InChIInChI=1S/C16H14F4N4O2/c1-2-10(25)23-14-12-9(6-21-15(12)26)22-13(24-14)11-7(16(18,19)20)4-3-5-8(11)17/h3-5,10,25H,2,6H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyVGUBASMICSEJPT-UHFFFAOYSA-N
XLogP2.69
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 167133484
2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341442
ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-hydroxypropanoate
CID 122520377
2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 159123774
4-amino-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347986
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 118347875
2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
CID 122507125
(2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
CID 122507168
2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 145146716
4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid
CID 147807966
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid
CID 118341324
tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 166987662

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 129064859) is 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CCC(O)Nc1nc(-c2c(F)cccc2C(F)(F)F)nc2c1C(=O)NC2.
What is the InChIKey of 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is VGUBASMICSEJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O2/c1-2-10(25)23-14-12-9(6-21-15(12)26)22-13(24-14)11-7(16(18,19)20)4-3-5-8(11)17/h3-5,10,25H,2,6H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 370.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 129064859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).