acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine

C26H36F3N7O — CID 156843264

IUPACacetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)C(C(F)(F)F)N(Cc1ccccc1)C2
InChIInChI=1S/C19H22F3N5O.C5H11N.C2H3N/c1-28-18-24-14-12-27(11-13-5-3-2-4-6-13)16(19(20,21)22)15(14)17(25-18)26-9-7-23-8-10-26;1-6-4-2-3-5-6;1-2-3/h2-6,16,23H,7-12H2,1H3;2-5H2,1H3;1H3
InChIKeyXOIJKIWMIFSJSG-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.76
Rot. Bonds4

About acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine

acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine (PubChem CID 156843264) has the molecular formula C26H36F3N7O and a molecular weight of 519.62 g/mol. Its IUPAC name is acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine.

Molecular Properties

Compound Nameacetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine
PubChem CID156843264
Molecular FormulaC26H36F3N7O
Molecular Weight519.62 g/mol
Exact Mass519.29
IUPAC Nameacetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)C(C(F)(F)F)N(Cc1ccccc1)C2
InChIInChI=1S/C19H22F3N5O.C5H11N.C2H3N/c1-28-18-24-14-12-27(11-13-5-3-2-4-6-13)16(19(20,21)22)15(14)17(25-18)26-9-7-23-8-10-26;1-6-4-2-3-5-6;1-2-3/h2-6,16,23H,7-12H2,1H3;2-5H2,1H3;1H3
InChIKeyXOIJKIWMIFSJSG-UHFFFAOYSA-N
XLogP3.76
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-9-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 44462956
4-Methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-pyrrolidin-1-ylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 54760476
4-Methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-pyrrolidin-1-ylethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 54761215
4-benzyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 59777262
4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271017
1-Benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)urea
CID 44409613
1-Benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-ethylurea
CID 44409706
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenethylurea
CID 44409727
N-(1-benzylpiperidin-4-yl)-4-(1,4-diazepan-1-yl)-6-methylpyrimidin-2-amine
CID 46225973
N-(1-benzylpiperidin-4-yl)-6-methyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine
CID 46225992
N-(1-benzylpiperidin-4-yl)-2-(1,4-diazepan-1-yl)-6-methylpyrimidin-4-amine
CID 46226005
N-(1-benzylpiperidin-4-yl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 46226012

Frequently Asked Questions

What is the IUPAC name of acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine?
The IUPAC name of acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine (CID 156843264) is acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine.
What is the SMILES notation for acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine?
The canonical SMILES for acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine is CC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)C(C(F)(F)F)N(Cc1ccccc1)C2.
What is the InChIKey of acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine?
The InChIKey is XOIJKIWMIFSJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O.C5H11N.C2H3N/c1-28-18-24-14-12-27(11-13-5-3-2-4-6-13)16(19(20,21)22)15(14)17(25-18)26-9-7-23-8-10-26;1-6-4-2-3-5-6;1-2-3/h2-6,16,23H,7-12H2,1H3;2-5H2,1H3;1H3.
What are the key properties of acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine?
acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine has a molecular weight of 519.62 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine is sourced from PubChem (CID 156843264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).