6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C28H24FN7O — CID 68965935

IUPAC6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCC(N)C2)n(-c2cccc(F)c2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C28H24FN7O/c29-19-6-3-8-21(13-19)36-26-25(23(14-30)27(36)34-12-4-7-20(31)15-34)33-17-35(28(26)37)16-24-22-9-2-1-5-18(22)10-11-32-24/h1-3,5-6,8-11,13,17,20H,4,7,12,15-16,31H2
InChIKeyXTBSLZYPCMKXSY-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.72
Rot. Bonds4

About 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68965935) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID68965935
Molecular FormulaC28H24FN7O
Molecular Weight493.55 g/mol
Exact Mass493.20
IUPAC Name6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCC(N)C2)n(-c2cccc(F)c2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C28H24FN7O/c29-19-6-3-8-21(13-19)36-26-25(23(14-30)27(36)34-12-4-7-20(31)15-34)33-17-35(28(26)37)16-24-22-9-2-1-5-18(22)10-11-32-24/h1-3,5-6,8-11,13,17,20H,4,7,12,15-16,31H2
InChIKeyXTBSLZYPCMKXSY-UHFFFAOYSA-N
XLogP3.72
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68963876
6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499638
6-[(3S)-3-aminopiperidin-1-yl]-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-[(3-cyano-2-pyridinyl)methyl]-6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-(1,4-diazepan-1-yl)-5-(3,3-dichloroprop-2-enyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 159184165
6-(3-aminopiperidin-1-yl)-5-benzyl-3-(cyclopropylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965510
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68961478
6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 68966872
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499686
6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633774
6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 70315430
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57400488
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;bis(6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile);6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 157424336

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68965935) is 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(N2CCCC(N)C2)n(-c2cccc(F)c2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is XTBSLZYPCMKXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O/c29-19-6-3-8-21(13-19)36-26-25(23(14-30)27(36)34-12-4-7-20(31)15-34)33-17-35(28(26)37)16-24-22-9-2-1-5-18(22)10-11-32-24/h1-3,5-6,8-11,13,17,20H,4,7,12,15-16,31H2.
What are the key properties of 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 493.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68965935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).