2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride

C19H21ClN6O — CID 57386863

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C19H20N6O.ClH/c20-10-13-4-1-2-5-14(13)11-25-18(26)17-16(7-8-22-17)23-19(25)24-9-3-6-15(21)12-24;/h1-2,4-5,7-8,15,22H,3,6,9,11-12,21H2;1H/t15-;/m1./s1
InChIKeyXLJQNNRJYMDVSW-XFULWGLBSA-N
MW384.87 g/mol
LogP1.99
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride

2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride (PubChem CID 57386863) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
PubChem CID57386863
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C19H20N6O.ClH/c20-10-13-4-1-2-5-14(13)11-25-18(26)17-16(7-8-22-17)23-19(25)24-9-3-6-15(21)12-24;/h1-2,4-5,7-8,15,22H,3,6,9,11-12,21H2;1H/t15-;/m1./s1
InChIKeyXLJQNNRJYMDVSW-XFULWGLBSA-N
XLogP1.99
TPSA103.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride with MolForge

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Related Compounds

2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401
2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 68638333
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 57385071
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612
2-[[7-amino-2-(3-aminopiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78122322
2-[[2-(3-aminopiperidin-1-yl)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride (CID 57386863) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is XLJQNNRJYMDVSW-XFULWGLBSA-N. The full InChI is InChI=1S/C19H20N6O.ClH/c20-10-13-4-1-2-5-14(13)11-25-18(26)17-16(7-8-22-17)23-19(25)24-9-3-6-15(21)12-24;/h1-2,4-5,7-8,15,22H,3,6,9,11-12,21H2;1H/t15-;/m1./s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 384.87 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 57386863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).