2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile

C22H24N10O — CID 84973033

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nccc(C#N)n1)C1=NCCN12
InChIInChI=1S/C22H24N10O/c1-2-3-10-30-18-19(28-22(30)29-9-4-5-15(24)13-29)31-11-8-26-21(31)32(20(18)33)14-17-25-7-6-16(12-23)27-17/h6-7,15H,4-5,8-11,13-14,24H2,1H3/t15-/m1/s1
InChIKeyXQTUCZKSICNQRA-OAHLLOKOSA-N
MW444.50 g/mol
LogP0.33
Rot. Bonds4

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile (PubChem CID 84973033) has the molecular formula C22H24N10O and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile
PubChem CID84973033
Molecular FormulaC22H24N10O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nccc(C#N)n1)C1=NCCN12
InChIInChI=1S/C22H24N10O/c1-2-3-10-30-18-19(28-22(30)29-9-4-5-15(24)13-29)31-11-8-26-21(31)32(20(18)33)14-17-25-7-6-16(12-23)27-17/h6-7,15H,4-5,8-11,13-14,24H2,1H3/t15-/m1/s1
InChIKeyXQTUCZKSICNQRA-OAHLLOKOSA-N
XLogP0.33
TPSA132.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 50.33
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-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile (CID 84973033) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nccc(C#N)n1)C1=NCCN12.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile?
The InChIKey is XQTUCZKSICNQRA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N10O/c1-2-3-10-30-18-19(28-22(30)29-9-4-5-15(24)13-29)31-11-8-26-21(31)32(20(18)33)14-17-25-7-6-16(12-23)27-17/h6-7,15H,4-5,8-11,13-14,24H2,1H3/t15-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile has a molecular weight of 444.50 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 84973033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).