2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

C14H18FN5O2 — CID 156843310

IUPAC2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CNC3)CC1
InChIInChI=1S/C14H18FN5O2/c1-9(15)13(21)20-5-3-19(4-6-20)12-10-7-16-8-11(10)17-14(18-12)22-2/h16H,1,3-8H2,2H3
InChIKeyVODRBMJMHAJNBF-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.22
Rot. Bonds3

About 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 156843310) has the molecular formula C14H18FN5O2 and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID156843310
Molecular FormulaC14H18FN5O2
Molecular Weight307.33 g/mol
Exact Mass307.14
IUPAC Name2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CNC3)CC1
InChIInChI=1S/C14H18FN5O2/c1-9(15)13(21)20-5-3-19(4-6-20)12-10-7-16-8-11(10)17-14(18-12)22-2/h16H,1,3-8H2,2H3
InChIKeyVODRBMJMHAJNBF-UHFFFAOYSA-N
XLogP0.22
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-Diamino-5,7-dihydro-6h-pyrrolo[3,4-d]pyrimidin-6-yl)ethanone
CID 267677
1-[4-(Dimethylamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,2,2-trifluoroethanone
CID 134410661
1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843298
1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843438
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156843502
1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843632
2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158803429
N-[2-[(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-methylamino]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 164111631
2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156843274
Tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 156843669
1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 156843773
1-(4-Amino-5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)ethanone
CID 267681

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 156843310) is 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CNC3)CC1.
What is the InChIKey of 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VODRBMJMHAJNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O2/c1-9(15)13(21)20-5-3-19(4-6-20)12-10-7-16-8-11(10)17-14(18-12)22-2/h16H,1,3-8H2,2H3.
What are the key properties of 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 307.33 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).