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

C15H19N5O — CID 71718946

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C15H19N5O/c1-2-3-9-20-14(21)13-12(6-7-17-13)18-15(20)19-8-4-5-11(16)10-19/h6-7,11,17H,4-5,8-10,16H2,1H3/t11-/m1/s1
InChIKeyBNAMIKLVABDKBQ-LLVKDONJSA-N
MW285.35 g/mol
LogP0.68
Rot. Bonds2

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

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 71718946) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID71718946
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C15H19N5O/c1-2-3-9-20-14(21)13-12(6-7-17-13)18-15(20)19-8-4-5-11(16)10-19/h6-7,11,17H,4-5,8-10,16H2,1H3/t11-/m1/s1
InChIKeyBNAMIKLVABDKBQ-LLVKDONJSA-N
XLogP0.68
TPSA79.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.68
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]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 71718946) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is BNAMIKLVABDKBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N5O/c1-2-3-9-20-14(21)13-12(6-7-17-13)18-15(20)19-8-4-5-11(16)10-19/h6-7,11,17H,4-5,8-10,16H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 285.35 g/mol, XLogP of 0.68, 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]-3-but-2-ynyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71718946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).