2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione

C25H28N8O2 — CID 57414968

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2cc(=O)n(Cc3nc(C)c4cc(C)ccc4n3)c(=O)n21
InChIInChI=1S/C25H28N8O2/c1-4-5-11-32-24(30-10-6-7-18(26)14-30)29-22-13-23(34)31(25(35)33(22)32)15-21-27-17(3)19-12-16(2)8-9-20(19)28-21/h8-9,12-13,18H,6-7,10-11,14-15,26H2,1-3H3/t18-/m1/s1
InChIKeyHOLNAWUMCXGOPJ-GOSISDBHSA-N
MW472.55 g/mol
LogP1.22
Rot. Bonds4

About 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione (PubChem CID 57414968) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione
PubChem CID57414968
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2cc(=O)n(Cc3nc(C)c4cc(C)ccc4n3)c(=O)n21
InChIInChI=1S/C25H28N8O2/c1-4-5-11-32-24(30-10-6-7-18(26)14-30)29-22-13-23(34)31(25(35)33(22)32)15-21-27-17(3)19-12-16(2)8-9-20(19)28-21/h8-9,12-13,18H,6-7,10-11,14-15,26H2,1-3H3/t18-/m1/s1
InChIKeyHOLNAWUMCXGOPJ-GOSISDBHSA-N
XLogP1.22
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione (CID 57414968) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2cc(=O)n(Cc3nc(C)c4cc(C)ccc4n3)c(=O)n21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione?
The InChIKey is HOLNAWUMCXGOPJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-4-5-11-32-24(30-10-6-7-18(26)14-30)29-22-13-23(34)31(25(35)33(22)32)15-21-27-17(3)19-12-16(2)8-9-20(19)28-21/h8-9,12-13,18H,6-7,10-11,14-15,26H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione has a molecular weight of 472.55 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione is sourced from PubChem (CID 57414968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).