2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

C22H26N6O2S — CID 70849791

IUPAC2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC2=C(N)CCS2)c1=O
InChIInChI=1S/C22H26N6O2S/c23-11-15-4-1-2-5-16(15)12-27-20(26-8-3-6-17(24)13-26)10-21(29)28(22(27)30)14-19-18(25)7-9-31-19/h1-2,4-5,10,17H,3,6-9,12-14,24-25H2/t17-/m1/s1
InChIKeyIEJQNJFPNRPGPX-QGZVFWFLSA-N
MW438.56 g/mol
LogP1.16
Rot. Bonds5

About 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 70849791) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID70849791
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC2=C(N)CCS2)c1=O
InChIInChI=1S/C22H26N6O2S/c23-11-15-4-1-2-5-16(15)12-27-20(26-8-3-6-17(24)13-26)10-21(29)28(22(27)30)14-19-18(25)7-9-31-19/h1-2,4-5,10,17H,3,6-9,12-14,24-25H2/t17-/m1/s1
InChIKeyIEJQNJFPNRPGPX-QGZVFWFLSA-N
XLogP1.16
TPSA123.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (CID 70849791) is 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC2=C(N)CCS2)c1=O.
What is the InChIKey of 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is IEJQNJFPNRPGPX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N6O2S/c23-11-15-4-1-2-5-16(15)12-27-20(26-8-3-6-17(24)13-26)10-21(29)28(22(27)30)14-19-18(25)7-9-31-19/h1-2,4-5,10,17H,3,6-9,12-14,24-25H2/t17-/m1/s1.
What are the key properties of 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 438.56 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70849791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).