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

C20H23N7O — CID 71583061

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ncccn3)c2c1=O
InChIInChI=1S/C20H23N7O/c1-2-3-11-27-19(28)18-16(24-20(27)26-10-4-6-15(21)13-26)7-12-25(18)14-17-22-8-5-9-23-17/h5,7-9,12,15H,4,6,10-11,13-14,21H2,1H3/t15-/m1/s1
InChIKeyODXFSPFKAZPSFD-OAHLLOKOSA-N
MW377.45 g/mol
LogP0.99
Rot. Bonds4

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

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 71583061) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID71583061
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ncccn3)c2c1=O
InChIInChI=1S/C20H23N7O/c1-2-3-11-27-19(28)18-16(24-20(27)26-10-4-6-15(21)13-26)7-12-25(18)14-17-22-8-5-9-23-17/h5,7-9,12,15H,4,6,10-11,13-14,21H2,1H3/t15-/m1/s1
InChIKeyODXFSPFKAZPSFD-OAHLLOKOSA-N
XLogP0.99
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one (CID 71583061) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ncccn3)c2c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is ODXFSPFKAZPSFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N7O/c1-2-3-11-27-19(28)18-16(24-20(27)26-10-4-6-15(21)13-26)7-12-25(18)14-17-22-8-5-9-23-17/h5,7-9,12,15H,4,6,10-11,13-14,21H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 377.45 g/mol, XLogP of 0.99, 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-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71583061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).