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

C21H24N6O2 — CID 57391803

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1c(=O)c2c(c(C#N)c(N3CCC[C@H](N)C3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H24N6O2/c1-24-17-16(11-22)19(26-10-6-9-15(23)13-26)27(12-14-7-4-3-5-8-14)18(17)20(28)25(2)21(24)29/h3-5,7-8,15H,6,9-10,12-13,23H2,1-2H3/t15-/m0/s1
InChIKeyMYVRYELIXRBEEQ-HNNXBMFYSA-N
MW392.46 g/mol
LogP0.89
Rot. Bonds3

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

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57391803) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57391803
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1c(=O)c2c(c(C#N)c(N3CCC[C@H](N)C3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H24N6O2/c1-24-17-16(11-22)19(26-10-6-9-15(23)13-26)27(12-14-7-4-3-5-8-14)18(17)20(28)25(2)21(24)29/h3-5,7-8,15H,6,9-10,12-13,23H2,1-2H3/t15-/m0/s1
InChIKeyMYVRYELIXRBEEQ-HNNXBMFYSA-N
XLogP0.89
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57391803) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1c(=O)c2c(c(C#N)c(N3CCC[C@H](N)C3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is MYVRYELIXRBEEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-24-17-16(11-22)19(26-10-6-9-15(23)13-26)27(12-14-7-4-3-5-8-14)18(17)20(28)25(2)21(24)29/h3-5,7-8,15H,6,9-10,12-13,23H2,1-2H3/t15-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 392.46 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57391803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).