2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile

C22H26N6O2 — CID 52948914

IUPAC2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile
SMILESCn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C22H26N6O2/c1-22(24)9-6-10-27(14-22)18-11-17-19(20(29)26(3)21(30)25(17)2)28(18)13-16-8-5-4-7-15(16)12-23/h4-5,7-8,11H,6,9-10,13-14,24H2,1-3H3/t22-/m1/s1
InChIKeyWHJPUFYUBTUSAK-JOCHJYFZSA-N
MW406.49 g/mol
LogP1.28
Rot. Bonds3

About 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile

2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile (PubChem CID 52948914) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile
PubChem CID52948914
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile
SMILESCn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C22H26N6O2/c1-22(24)9-6-10-27(14-22)18-11-17-19(20(29)26(3)21(30)25(17)2)28(18)13-16-8-5-4-7-15(16)12-23/h4-5,7-8,11H,6,9-10,13-14,24H2,1-3H3/t22-/m1/s1
InChIKeyWHJPUFYUBTUSAK-JOCHJYFZSA-N
XLogP1.28
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 52946149
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-[(2-cyano-5-fluorophenyl)methyl]-6-oxopyrimidine-5-carbonitrile
CID 129127412
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[2-(3-amino-3-methylpiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 23069613
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(3-methyl-2-oxo-7-piperidin-1-ylimidazo[4,5-b]pyridin-1-yl)methyl]benzonitrile
CID 123666107
7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide
CID 71495761
2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 129127756
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile (CID 52948914) is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile is Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2ccccc2C#N)n(C)c1=O.
What is the InChIKey of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile?
The InChIKey is WHJPUFYUBTUSAK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-22(24)9-6-10-27(14-22)18-11-17-19(20(29)26(3)21(30)25(17)2)28(18)13-16-8-5-4-7-15(16)12-23/h4-5,7-8,11H,6,9-10,13-14,24H2,1-3H3/t22-/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile?
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 52948914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).