2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C15H18BrN5O — CID 71720156

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
InChIInChI=1S/C15H18BrN5O/c1-2-3-7-21-14(22)13-12(11(16)8-18-13)19-15(21)20-6-4-5-10(17)9-20/h8,10,18H,4-7,9,17H2,1H3/t10-/m1/s1
InChIKeyYFVCUDXKIKHDGS-SNVBAGLBSA-N
MW364.25 g/mol
LogP1.44
Rot. Bonds2

About 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 71720156) has the molecular formula C15H18BrN5O and a molecular weight of 364.25 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID71720156
Molecular FormulaC15H18BrN5O
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
InChIInChI=1S/C15H18BrN5O/c1-2-3-7-21-14(22)13-12(11(16)8-18-13)19-15(21)20-6-4-5-10(17)9-20/h8,10,18H,4-7,9,17H2,1H3/t10-/m1/s1
InChIKeyYFVCUDXKIKHDGS-SNVBAGLBSA-N
XLogP1.44
TPSA79.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 71720156) is 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is YFVCUDXKIKHDGS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18BrN5O/c1-2-3-7-21-14(22)13-12(11(16)8-18-13)19-15(21)20-6-4-5-10(17)9-20/h8,10,18H,4-7,9,17H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 364.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71720156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).