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

C22H27ClN6O2 — CID 52948913

IUPAC2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride
SMILESCl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C22H26N6O2.ClH/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;1H/t22-;/m1./s1
InChIKeyPQSFECQCSDAGKV-VZYDHVRKSA-N
MW442.95 g/mol
LogP1.70
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;hydrochloride

2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride (PubChem CID 52948913) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 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;hydrochloride.

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;hydrochloride
PubChem CID52948913
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride
SMILESCl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C22H26N6O2.ClH/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;1H/t22-;/m1./s1
InChIKeyPQSFECQCSDAGKV-VZYDHVRKSA-N
XLogP1.70
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
2-{[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile
CID 9800721
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
3-{[5-But-2-yn-1-yl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxo-1,2,4,5-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl}isoquinoline-4-carbonitrile
CID 57391831
3-[[7-Cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile
CID 57395249
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341756
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
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]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23634281

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;hydrochloride?
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;hydrochloride (CID 52948913) is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is PQSFECQCSDAGKV-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H26N6O2.ClH/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;1H/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;hydrochloride?
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 442.95 g/mol, XLogP of 1.70, 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;hydrochloride is sourced from PubChem (CID 52948913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).