2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid

C23H25BrN6O4 — CID 155548792

IUPAC2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Br)ccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C23H25BrN6O4/c1-3-4-10-29-18-19(26-22(29)28-9-5-6-16(25)13-28)27(2)23(34)30(20(18)31)12-14-11-15(24)7-8-17(14)21(32)33/h7-8,11,16H,5-6,9-10,12-13,25H2,1-2H3,(H,32,33)/t16-/m1/s1
InChIKeyOBRUVRWGNMLZPI-MRXNPFEDSA-N
MW529.40 g/mol
LogP1.36
Rot. Bonds5

About 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid

2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid (PubChem CID 155548792) has the molecular formula C23H25BrN6O4 and a molecular weight of 529.40 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid
PubChem CID155548792
Molecular FormulaC23H25BrN6O4
Molecular Weight529.40 g/mol
Exact Mass528.11
IUPAC Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Br)ccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C23H25BrN6O4/c1-3-4-10-29-18-19(26-22(29)28-9-5-6-16(25)13-28)27(2)23(34)30(20(18)31)12-14-11-15(24)7-8-17(14)21(32)33/h7-8,11,16H,5-6,9-10,12-13,25H2,1-2H3,(H,32,33)/t16-/m1/s1
InChIKeyOBRUVRWGNMLZPI-MRXNPFEDSA-N
XLogP1.36
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid (CID 155548792) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Br)ccc1C(=O)O)c(=O)n2C.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid?
The InChIKey is OBRUVRWGNMLZPI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25BrN6O4/c1-3-4-10-29-18-19(26-22(29)28-9-5-6-16(25)13-28)27(2)23(34)30(20(18)31)12-14-11-15(24)7-8-17(14)21(32)33/h7-8,11,16H,5-6,9-10,12-13,25H2,1-2H3,(H,32,33)/t16-/m1/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid?
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid has a molecular weight of 529.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid is sourced from PubChem (CID 155548792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).