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

C25H26N6O — CID 71583065

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccccc4n3)c2c1=O
InChIInChI=1S/C25H26N6O/c1-2-3-14-31-24(32)23-22(28-25(31)30-13-6-8-19(26)16-30)12-15-29(23)17-20-11-10-18-7-4-5-9-21(18)27-20/h4-5,7,9-12,15,19H,6,8,13-14,16-17,26H2,1H3/t19-/m1/s1
InChIKeyVEPDLGSWJNNAKC-LJQANCHMSA-N
MW426.52 g/mol
LogP2.75
Rot. Bonds4

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

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 71583065) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID71583065
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccccc4n3)c2c1=O
InChIInChI=1S/C25H26N6O/c1-2-3-14-31-24(32)23-22(28-25(31)30-13-6-8-19(26)16-30)12-15-29(23)17-20-11-10-18-7-4-5-9-21(18)27-20/h4-5,7,9-12,15,19H,6,8,13-14,16-17,26H2,1H3/t19-/m1/s1
InChIKeyVEPDLGSWJNNAKC-LJQANCHMSA-N
XLogP2.75
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one (CID 71583065) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-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-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccccc4n3)c2c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is VEPDLGSWJNNAKC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N6O/c1-2-3-14-31-24(32)23-22(28-25(31)30-13-6-8-19(26)16-30)12-15-29(23)17-20-11-10-18-7-4-5-9-21(18)27-20/h4-5,7,9-12,15,19H,6,8,13-14,16-17,26H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 426.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71583065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).