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

C21H25ClN6O — CID 52943630

IUPAC2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride
SMILESCl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIInChI=1S/C21H24N6O.ClH/c1-21(23)8-5-9-26(13-21)18-10-17-19(20(28)25(2)14-24-17)27(18)12-16-7-4-3-6-15(16)11-22;/h3-4,6-7,10,14H,5,8-9,12-13,23H2,1-2H3;1H/t21-;/m1./s1
InChIKeyBOORBUQYHNXORT-ZMBIFBSDSA-N
MW412.93 g/mol
LogP2.39
Rot. Bonds3

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

2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride (PubChem CID 52943630) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride
PubChem CID52943630
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride
SMILESCl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIInChI=1S/C21H24N6O.ClH/c1-21(23)8-5-9-26(13-21)18-10-17-19(20(28)25(2)14-24-17)27(18)12-16-7-4-3-6-15(16)11-22;/h3-4,6-7,10,14H,5,8-9,12-13,23H2,1-2H3;1H/t21-;/m1./s1
InChIKeyBOORBUQYHNXORT-ZMBIFBSDSA-N
XLogP2.39
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride with MolForge

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Related Compounds

6-[(3s)-3-Aminopiperidin-1-Yl]-5-Benzyl-4-Oxo-3-(Quinolin-4-Ylmethyl)-4,5-Dihydro-3h-Pyrrolo[3,2-D]pyrimidine-7-Carbonitrile
CID 23633348
6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633277
2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 56658248
6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391804
2-[[6-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
CID 56661747
3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
5-But-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633553
6-(1,4-Diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633557
6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633697
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23634281
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 44123747
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391802

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride (CID 52943630) is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride is Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3C#N)c2c1=O.
What is the InChIKey of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is BOORBUQYHNXORT-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H24N6O.ClH/c1-21(23)8-5-9-26(13-21)18-10-17-19(20(28)25(2)14-24-17)27(18)12-16-7-4-3-6-15(16)11-22;/h3-4,6-7,10,14H,5,8-9,12-13,23H2,1-2H3;1H/t21-;/m1./s1.
What are the key properties of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride?
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 412.93 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 52943630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).