2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one

C25H27N7O — CID 71583293

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3nc4ccccc4nc3C)c2c1=O
InChIInChI=1S/C25H27N7O/c1-3-4-13-32-24(33)23-21(29-25(32)31-12-7-8-18(26)15-31)11-14-30(23)16-22-17(2)27-19-9-5-6-10-20(19)28-22/h5-6,9-11,14,18H,7-8,12-13,15-16,26H2,1-2H3/t18-/m1/s1
InChIKeyIXYAJTRFLZYWBV-GOSISDBHSA-N
MW441.54 g/mol
LogP2.45
Rot. Bonds4

About 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 71583293) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID71583293
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3nc4ccccc4nc3C)c2c1=O
InChIInChI=1S/C25H27N7O/c1-3-4-13-32-24(33)23-21(29-25(32)31-12-7-8-18(26)15-31)11-14-30(23)16-22-17(2)27-19-9-5-6-10-20(19)28-22/h5-6,9-11,14,18H,7-8,12-13,15-16,26H2,1-2H3/t18-/m1/s1
InChIKeyIXYAJTRFLZYWBV-GOSISDBHSA-N
XLogP2.45
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633277
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23634281
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57393564
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57395274
6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57402260
2-[1-(6-Aminopurin-9-yl)ethyl]-3-phenylpyrido[3,2-d]pyrimidin-4-one
CID 58119648
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 71550930
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one
CID 71582959
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 71583061
2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one
CID 71583063
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 71583064
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 71583065

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one (CID 71583293) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3nc4ccccc4nc3C)c2c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is IXYAJTRFLZYWBV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N7O/c1-3-4-13-32-24(33)23-21(29-25(32)31-12-7-8-18(26)15-31)11-14-30(23)16-22-17(2)27-19-9-5-6-10-20(19)28-22/h5-6,9-11,14,18H,7-8,12-13,15-16,26H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 441.54 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71583293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).