2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile

C19H19BrN6O — CID 57385071

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(Br)cc2c1=O
InChIInChI=1S/C19H19BrN6O/c20-16-8-15-17(23-16)24-19(25-7-3-6-14(22)11-25)26(18(15)27)10-13-5-2-1-4-12(13)9-21/h1-2,4-5,8,14,23H,3,6-7,10-11,22H2/t14-/m1/s1
InChIKeyUAFLFKVRPASPTL-CQSZACIVSA-N
MW427.31 g/mol
LogP2.33
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 57385071) has the molecular formula C19H19BrN6O and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
PubChem CID57385071
Molecular FormulaC19H19BrN6O
Molecular Weight427.31 g/mol
Exact Mass426.08
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(Br)cc2c1=O
InChIInChI=1S/C19H19BrN6O/c20-16-8-15-17(23-16)24-19(25-7-3-6-14(22)11-25)26(18(15)27)10-13-5-2-1-4-12(13)9-21/h1-2,4-5,8,14,23H,3,6-7,10-11,22H2/t14-/m1/s1
InChIKeyUAFLFKVRPASPTL-CQSZACIVSA-N
XLogP2.33
TPSA103.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

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]-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]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
CID 57386863
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612
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)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile (CID 57385071) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(Br)cc2c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is UAFLFKVRPASPTL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19BrN6O/c20-16-8-15-17(23-16)24-19(25-7-3-6-14(22)11-25)26(18(15)27)10-13-5-2-1-4-12(13)9-21/h1-2,4-5,8,14,23H,3,6-7,10-11,22H2/t14-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 427.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 57385071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).