2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

C24H26N6O3S — CID 123697510

IUPAC2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(CNC3CCOC3=O)csc2c1=O
InChIInChI=1S/C24H26N6O3S/c25-10-15-4-1-2-5-16(15)12-30-22(31)21-20(28-24(30)29-8-3-6-18(26)13-29)17(14-34-21)11-27-19-7-9-33-23(19)32/h1-2,4-5,14,18-19,27H,3,6-9,11-13,26H2
InChIKeyIDXTVTDTUQEZIF-UHFFFAOYSA-N
MW478.58 g/mol
LogP1.71
Rot. Bonds6

About 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 123697510) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
PubChem CID123697510
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(CNC3CCOC3=O)csc2c1=O
InChIInChI=1S/C24H26N6O3S/c25-10-15-4-1-2-5-16(15)12-30-22(31)21-20(28-24(30)29-8-3-6-18(26)13-29)17(14-34-21)11-27-19-7-9-33-23(19)32/h1-2,4-5,14,18-19,27H,3,6-9,11-13,26H2
InChIKeyIDXTVTDTUQEZIF-UHFFFAOYSA-N
XLogP1.71
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[7-amino-2-(3-aminopiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78122322
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid
CID 135236381
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide
CID 71586063
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 163535688
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 68638333
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 57385071
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (CID 123697510) is 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(CNC3CCOC3=O)csc2c1=O.
What is the InChIKey of 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is IDXTVTDTUQEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c25-10-15-4-1-2-5-16(15)12-30-22(31)21-20(28-24(30)29-8-3-6-18(26)13-29)17(14-34-21)11-27-19-7-9-33-23(19)32/h1-2,4-5,14,18-19,27H,3,6-9,11-13,26H2.
What are the key properties of 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 478.58 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 123697510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).