8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one

C24H28N8O2 — CID 126669826

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ncc3ccccc3n1)C(O)N2C
InChIInChI=1S/C24H28N8O2/c1-3-4-12-31-20-21(28-23(31)30-11-7-9-17(25)14-30)29(2)24(34)32(22(20)33)15-19-26-13-16-8-5-6-10-18(16)27-19/h5-6,8,10,13,17,24,34H,7,9,11-12,14-15,25H2,1-2H3/t17-,24?/m1/s1
InChIKeyYMJKCWLEGPGVLT-BPNWFJGMSA-N
MW460.54 g/mol
LogP1.15
Rot. Bonds4

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one (PubChem CID 126669826) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
PubChem CID126669826
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ncc3ccccc3n1)C(O)N2C
InChIInChI=1S/C24H28N8O2/c1-3-4-12-31-20-21(28-23(31)30-11-7-9-17(25)14-30)29(2)24(34)32(22(20)33)15-19-26-13-16-8-5-6-10-18(16)27-19/h5-6,8,10,13,17,24,34H,7,9,11-12,14-15,25H2,1-2H3/t17-,24?/m1/s1
InChIKeyYMJKCWLEGPGVLT-BPNWFJGMSA-N
XLogP1.15
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one
CID 126670018
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 126962038
6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 143623826
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile
CID 142202364
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57378228
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one
CID 57406803
2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054449
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione
CID 90014231
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 71583065
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-(quinolin-3-ylmethyl)imidazole-4-carboxamide
CID 59857690
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione
CID 23582669

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one (CID 126669826) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ncc3ccccc3n1)C(O)N2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one?
The InChIKey is YMJKCWLEGPGVLT-BPNWFJGMSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-3-4-12-31-20-21(28-23(31)30-11-7-9-17(25)14-30)29(2)24(34)32(22(20)33)15-19-26-13-16-8-5-6-10-18(16)27-19/h5-6,8,10,13,17,24,34H,7,9,11-12,14-15,25H2,1-2H3/t17-,24?/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one has a molecular weight of 460.54 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one is sourced from PubChem (CID 126669826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).