acetonitrile;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;1-methylpyrrolidine

C21H32FN7O2 — CID 156843309

IUPACacetonitrile;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;1-methylpyrrolidine
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CNC3)CC1.CC#N.CN1CCCC1
InChIInChI=1S/C14H18FN5O2.C5H11N.C2H3N/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;1-6-4-2-3-5-6;1-2-3/h16H,1,3-8H2,2H3;2-5H2,1H3;1H3
InChIKeyUYEJBEWJFNZYJL-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.46
Rot. Bonds3

About acetonitrile;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;1-methylpyrrolidine

acetonitrile;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;1-methylpyrrolidine (PubChem CID 156843309) has the molecular formula C21H32FN7O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is acetonitrile;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;1-methylpyrrolidine.

Molecular Properties

Compound Nameacetonitrile;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;1-methylpyrrolidine
PubChem CID156843309
Molecular FormulaC21H32FN7O2
Molecular Weight433.53 g/mol
Exact Mass433.26
IUPAC Nameacetonitrile;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;1-methylpyrrolidine
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CNC3)CC1.CC#N.CN1CCCC1
InChIInChI=1S/C14H18FN5O2.C5H11N.C2H3N/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;1-6-4-2-3-5-6;1-2-3/h16H,1,3-8H2,2H3;2-5H2,1H3;1H3
InChIKeyUYEJBEWJFNZYJL-UHFFFAOYSA-N
XLogP1.46
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetonitrile;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;1-methylpyrrolidine with MolForge

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Related Compounds

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethenoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156843215
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
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
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
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
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-{3-[(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]propyl}pyrrolidin-2-one
CID 56894712
1-[2-Amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 68573027
1-[4-(4-Amino-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)piperazin-1-yl]ethanone
CID 68723659
N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide
CID 130430735

Frequently Asked Questions

What is the IUPAC name of acetonitrile;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;1-methylpyrrolidine?
The IUPAC name of acetonitrile;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;1-methylpyrrolidine (CID 156843309) is acetonitrile;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;1-methylpyrrolidine.
What is the SMILES notation for acetonitrile;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;1-methylpyrrolidine?
The canonical SMILES for acetonitrile;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;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CNC3)CC1.CC#N.CN1CCCC1.
What is the InChIKey of acetonitrile;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;1-methylpyrrolidine?
The InChIKey is UYEJBEWJFNZYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O2.C5H11N.C2H3N/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;1-6-4-2-3-5-6;1-2-3/h16H,1,3-8H2,2H3;2-5H2,1H3;1H3.
What are the key properties of acetonitrile;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;1-methylpyrrolidine?
acetonitrile;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;1-methylpyrrolidine has a molecular weight of 433.53 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;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;1-methylpyrrolidine is sourced from PubChem (CID 156843309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).