6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C18H24N6O — CID 23633697

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21
InChIInChI=1S/C18H24N6O/c1-12(2)6-8-24-16-15(21-11-22(3)18(16)25)14(9-19)17(24)23-7-4-5-13(20)10-23/h6,11,13H,4-5,7-8,10,20H2,1-3H3/t13-/m0/s1
InChIKeySOMLHLZQJOODND-ZDUSSCGKSA-N
MW340.43 g/mol
LogP1.50
Rot. Bonds3

About 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633697) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID23633697
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21
InChIInChI=1S/C18H24N6O/c1-12(2)6-8-24-16-15(21-11-22(3)18(16)25)14(9-19)17(24)23-7-4-5-13(20)10-23/h6,11,13H,4-5,7-8,10,20H2,1-3H3/t13-/m0/s1
InChIKeySOMLHLZQJOODND-ZDUSSCGKSA-N
XLogP1.50
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633697) is 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is SOMLHLZQJOODND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N6O/c1-12(2)6-8-24-16-15(21-11-22(3)18(16)25)14(9-19)17(24)23-7-4-5-13(20)10-23/h6,11,13H,4-5,7-8,10,20H2,1-3H3/t13-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 340.43 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).