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Alogliptin

C18H21N5O2 — CID 11450633

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
InChIKeyZSBOMTDTBDDKMP-OAHLLOKOSA-N
MW339.40 g/mol
LogP0.39
Rot. Bonds3

About Alogliptin

Alogliptin (PubChem CID 11450633) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound NameAlogliptin
PubChem CID11450633
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
InChIKeyZSBOMTDTBDDKMP-OAHLLOKOSA-N
XLogP0.39
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Trelagliptin
CID 15983988
2-({2-[(3r)-3-Aminopiperidin-1-Yl]-5-Bromo-6-Oxopyrimidin-1(6h)-Yl}methyl)benzonitrile
CID 11246214
2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile
CID 67143710
6-Amino-1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2363702
Fotagliptin
CID 53258570
2-[2-(3-(r)-Aminopiperidin-1-yl)-5-fluoro-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11151568
2-((6-(3-Amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)benzonitrile
CID 11163584
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-4-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11188314
(R)-2-((2-(3-aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1 (6H)-yl)methyl)-4-fluorobenzonitrile
CID 11233253
2-((2-(3-(R)-Aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1(6H)-yl)methyl)-5-fluorobenzonitrile
CID 11256457

Frequently Asked Questions

What is the IUPAC name of Alogliptin?
The IUPAC name of Alogliptin (CID 11450633) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for Alogliptin?
The canonical SMILES for Alogliptin is Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.
What is the InChIKey of Alogliptin?
The InChIKey is ZSBOMTDTBDDKMP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1.
What are the key properties of Alogliptin?
Alogliptin has a molecular weight of 339.40 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Alogliptin is sourced from PubChem (CID 11450633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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