6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

C28H27ClN8O2 — CID 68960860

IUPAC6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N2CCCC(N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3noc(-c4ccccc4)n3)cnc12
InChIInChI=1S/C28H26N8O2.ClH/c29-14-22-24-25(36(15-19-8-3-1-4-9-19)27(22)34-13-7-12-21(30)16-34)28(37)35(18-31-24)17-23-32-26(38-33-23)20-10-5-2-6-11-20;/h1-6,8-11,18,21H,7,12-13,15-17,30H2;1H
InChIKeyXRZLQRBGPGSGNK-UHFFFAOYSA-N
MW543.03 g/mol
LogP3.57
Rot. Bonds6

About 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (PubChem CID 68960860) has the molecular formula C28H27ClN8O2 and a molecular weight of 543.03 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
PubChem CID68960860
Molecular FormulaC28H27ClN8O2
Molecular Weight543.03 g/mol
Exact Mass542.19
IUPAC Name6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N2CCCC(N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3noc(-c4ccccc4)n3)cnc12
InChIInChI=1S/C28H26N8O2.ClH/c29-14-22-24-25(36(15-19-8-3-1-4-9-19)27(22)34-13-7-12-21(30)16-34)28(37)35(18-31-24)17-23-32-26(38-33-23)20-10-5-2-6-11-20;/h1-6,8-11,18,21H,7,12-13,15-17,30H2;1H
InChIKeyXRZLQRBGPGSGNK-UHFFFAOYSA-N
XLogP3.57
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.03
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride with MolForge

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Related Compounds

6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
6-(3-aminopiperidin-1-yl)-5-benzyl-3-(cyclopropylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965510
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499657
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499686
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499681
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(2-pyrazol-1-ylethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68966183
5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491530
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57400488
6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499638
5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491537
6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 70313869
5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491733

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (CID 68960860) is 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is Cl.N#Cc1c(N2CCCC(N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3noc(-c4ccccc4)n3)cnc12.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The InChIKey is XRZLQRBGPGSGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2.ClH/c29-14-22-24-25(36(15-19-8-3-1-4-9-19)27(22)34-13-7-12-21(30)16-34)28(37)35(18-31-24)17-23-32-26(38-33-23)20-10-5-2-6-11-20;/h1-6,8-11,18,21H,7,12-13,15-17,30H2;1H.
What are the key properties of 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride has a molecular weight of 543.03 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 68960860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).