6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

C20H22Cl2N6O2 — CID 68829338

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.Cn1c(=O)[nH]c2c(C#N)c(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C20H21ClN6O2.ClH/c1-25-19(28)17-16(24-20(25)29)14(9-22)18(26-8-4-6-13(23)11-26)27(17)10-12-5-2-3-7-15(12)21;/h2-3,5,7,13H,4,6,8,10-11,23H2,1H3,(H,24,29);1H/t13-;/m1./s1
InChIKeyIMKLUTGXBJQQTQ-BTQNPOSSSA-N
MW449.34 g/mol
LogP1.95
Rot. Bonds3

About 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (PubChem CID 68829338) has the molecular formula C20H22Cl2N6O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
PubChem CID68829338
Molecular FormulaC20H22Cl2N6O2
Molecular Weight449.34 g/mol
Exact Mass448.12
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.Cn1c(=O)[nH]c2c(C#N)c(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C20H21ClN6O2.ClH/c1-25-19(28)17-16(24-20(25)29)14(9-22)18(26-8-4-6-13(23)11-26)27(17)10-12-5-2-3-7-15(12)21;/h2-3,5,7,13H,4,6,8,10-11,23H2,1H3,(H,24,29);1H/t13-;/m1./s1
InChIKeyIMKLUTGXBJQQTQ-BTQNPOSSSA-N
XLogP1.95
TPSA112.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The IUPAC name of 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) is 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is Cl.Cn1c(=O)[nH]c2c(C#N)c(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The InChIKey is IMKLUTGXBJQQTQ-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H21ClN6O2.ClH/c1-25-19(28)17-16(24-20(25)29)14(9-22)18(26-8-4-6-13(23)11-26)27(17)10-12-5-2-3-7-15(12)21;/h2-3,5,7,13H,4,6,8,10-11,23H2,1H3,(H,24,29);1H/t13-;/m1./s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride has a molecular weight of 449.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 68829338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).