2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide

C27H33N7O5 — CID 11756940

IUPAC2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1OCC(=O)NCC)c(=O)n2C
InChIInChI=1S/C27H33N7O5/c1-4-6-14-33-23-24(30-26(33)32-13-9-10-18(28)15-32)31(3)27(38)34(25(23)37)16-20(35)19-11-7-8-12-21(19)39-17-22(36)29-5-2/h7-8,11-12,18H,5,9-10,13-17,28H2,1-3H3,(H,29,36)/t18-/m1/s1
InChIKeyQCYGZVPIRYMZSH-GOSISDBHSA-N
MW535.61 g/mol
LogP0.25
Rot. Bonds9

About 2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide

2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide (PubChem CID 11756940) has the molecular formula C27H33N7O5 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide
PubChem CID11756940
Molecular FormulaC27H33N7O5
Molecular Weight535.61 g/mol
Exact Mass535.25
IUPAC Name2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1OCC(=O)NCC)c(=O)n2C
InChIInChI=1S/C27H33N7O5/c1-4-6-14-33-23-24(30-26(33)32-13-9-10-18(28)15-32)31(3)27(38)34(25(23)37)16-20(35)19-11-7-8-12-21(19)39-17-22(36)29-5-2/h7-8,11-12,18H,5,9-10,13-17,28H2,1-3H3,(H,29,36)/t18-/m1/s1
InChIKeyQCYGZVPIRYMZSH-GOSISDBHSA-N
XLogP0.25
TPSA146.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide (CID 11756940) is 2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1OCC(=O)NCC)c(=O)n2C.
What is the InChIKey of 2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide?
The InChIKey is QCYGZVPIRYMZSH-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33N7O5/c1-4-6-14-33-23-24(30-26(33)32-13-9-10-18(28)15-32)31(3)27(38)34(25(23)37)16-20(35)19-11-7-8-12-21(19)39-17-22(36)29-5-2/h7-8,11-12,18H,5,9-10,13-17,28H2,1-3H3,(H,29,36)/t18-/m1/s1.
What are the key properties of 2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide?
2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide has a molecular weight of 535.61 g/mol, XLogP of 0.25, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 11756940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).