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

C20H23ClN6O2 — CID 68966308

IUPAC6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.Cn1c(=O)[nH]c(=O)c2c1c(C#N)c(N1CCCC(N)C1)n2Cc1ccccc1
InChIInChI=1S/C20H22N6O2.ClH/c1-24-16-15(10-21)19(25-9-5-8-14(22)12-25)26(11-13-6-3-2-4-7-13)17(16)18(27)23-20(24)28;/h2-4,6-7,14H,5,8-9,11-12,22H2,1H3,(H,23,27,28);1H
InChIKeyBSJSXSCNFXVPET-UHFFFAOYSA-N
MW414.90 g/mol
LogP1.30
Rot. Bonds3

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

6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (PubChem CID 68966308) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
PubChem CID68966308
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.Cn1c(=O)[nH]c(=O)c2c1c(C#N)c(N1CCCC(N)C1)n2Cc1ccccc1
InChIInChI=1S/C20H22N6O2.ClH/c1-24-16-15(10-21)19(25-9-5-8-14(22)12-25)26(11-13-6-3-2-4-7-13)17(16)18(27)23-20(24)28;/h2-4,6-7,14H,5,8-9,11-12,22H2,1H3,(H,23,27,28);1H
InChIKeyBSJSXSCNFXVPET-UHFFFAOYSA-N
XLogP1.30
TPSA112.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68829338
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-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499686
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-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(2-pyrazol-1-ylethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68966183
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-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68960860
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
2-[[6-[(3R)-3-aminopiperidin-1-yl]-7-cyano-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile
CID 70305131
6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965423
3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile
CID 141182440
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68961478

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (CID 68966308) is 6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is Cl.Cn1c(=O)[nH]c(=O)c2c1c(C#N)c(N1CCCC(N)C1)n2Cc1ccccc1.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The InChIKey is BSJSXSCNFXVPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.ClH/c1-24-16-15(10-21)19(25-9-5-8-14(22)12-25)26(11-13-6-3-2-4-7-13)17(16)18(27)23-20(24)28;/h2-4,6-7,14H,5,8-9,11-12,22H2,1H3,(H,23,27,28);1H.
What are the key properties of 6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride has a molecular weight of 414.90 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 68966308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).