2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

C20H22N6OS — CID 71585260

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESCNc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2s1
InChIInChI=1S/C20H22N6OS/c1-23-17-9-16-18(28-17)19(27)26(11-14-6-3-2-5-13(14)10-21)20(24-16)25-8-4-7-15(22)12-25/h2-3,5-6,9,15,23H,4,7-8,11-12,22H2,1H3/t15-/m1/s1
InChIKeyRIXPZDGPEIFZAV-OAHLLOKOSA-N
MW394.50 g/mol
LogP2.35
Rot. Bonds4

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 71585260) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
PubChem CID71585260
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESCNc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2s1
InChIInChI=1S/C20H22N6OS/c1-23-17-9-16-18(28-17)19(27)26(11-14-6-3-2-5-13(14)10-21)20(24-16)25-8-4-7-15(22)12-25/h2-3,5-6,9,15,23H,4,7-8,11-12,22H2,1H3/t15-/m1/s1
InChIKeyRIXPZDGPEIFZAV-OAHLLOKOSA-N
XLogP2.35
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid
CID 135236351
2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 135248001
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-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401
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)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 68638333
3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid
CID 123752519
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
(2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 135236379
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
CID 57386863

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (CID 71585260) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is CNc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2s1.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is RIXPZDGPEIFZAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-23-17-9-16-18(28-17)19(27)26(11-14-6-3-2-5-13(14)10-21)20(24-16)25-8-4-7-15(22)12-25/h2-3,5-6,9,15,23H,4,7-8,11-12,22H2,1H3/t15-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 394.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 71585260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).