2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

C19H18FN5OS — CID 78121998

IUPAC2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(F)csc2c1=O
InChIInChI=1S/C19H18FN5OS/c20-15-11-27-17-16(15)23-19(24-7-3-6-14(22)10-24)25(18(17)26)9-13-5-2-1-4-12(13)8-21/h1-2,4-5,11,14H,3,6-7,9-10,22H2
InChIKeyYMPXZYXTZXMSRW-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.44
Rot. Bonds3

About 2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 78121998) has the molecular formula C19H18FN5OS and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
PubChem CID78121998
Molecular FormulaC19H18FN5OS
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC Name2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(F)csc2c1=O
InChIInChI=1S/C19H18FN5OS/c20-15-11-27-17-16(15)23-19(24-7-3-6-14(22)10-24)25(18(17)26)9-13-5-2-1-4-12(13)8-21/h1-2,4-5,11,14H,3,6-7,9-10,22H2
InChIKeyYMPXZYXTZXMSRW-UHFFFAOYSA-N
XLogP2.44
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[7-amino-2-(3-aminopiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78122322
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-[[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
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-[(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-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 68638333
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
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-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (CID 78121998) is 2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(F)csc2c1=O.
What is the InChIKey of 2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is YMPXZYXTZXMSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5OS/c20-15-11-27-17-16(15)23-19(24-7-3-6-14(22)10-24)25(18(17)26)9-13-5-2-1-4-12(13)8-21/h1-2,4-5,11,14H,3,6-7,9-10,22H2.
What are the key properties of 2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 383.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 78121998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).