3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine

C26H27N5O3S — CID 143491503

IUPAC3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine
SMILESC1CCNCC1.COc1cccc(C(=O)Cn2cnc3c(C#N)cn(Cc4cccs4)c3c2=O)c1
InChIInChI=1S/C21H16N4O3S.C5H11N/c1-28-16-5-2-4-14(8-16)18(26)12-25-13-23-19-15(9-22)10-24(20(19)21(25)27)11-17-6-3-7-29-17;1-2-4-6-5-3-1/h2-8,10,13H,11-12H2,1H3;6H,1-5H2
InChIKeyNOUWVIOOOUHLAW-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.83
Rot. Bonds6

About 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine

3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine (PubChem CID 143491503) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine
PubChem CID143491503
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine
SMILESC1CCNCC1.COc1cccc(C(=O)Cn2cnc3c(C#N)cn(Cc4cccs4)c3c2=O)c1
InChIInChI=1S/C21H16N4O3S.C5H11N/c1-28-16-5-2-4-14(8-16)18(26)12-25-13-23-19-15(9-22)10-24(20(19)21(25)27)11-17-6-3-7-29-17;1-2-4-6-5-3-1/h2-8,10,13H,11-12H2,1H3;6H,1-5H2
InChIKeyNOUWVIOOOUHLAW-UHFFFAOYSA-N
XLogP3.83
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 69018439
6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23634130
6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68966253
methyl 5-but-2-ynyl-6-chloro-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate;methyl 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate;piperazine
CID 161149062
6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68966235
6-(2-aminoethylamino)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(1R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491425
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
5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491557
5-cyclopropyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68961684
methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 68963423
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 70993836
5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 68963509

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine (CID 143491503) is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine is C1CCNCC1.COc1cccc(C(=O)Cn2cnc3c(C#N)cn(Cc4cccs4)c3c2=O)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine?
The InChIKey is NOUWVIOOOUHLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S.C5H11N/c1-28-16-5-2-4-14(8-16)18(26)12-25-13-23-19-15(9-22)10-24(20(19)21(25)27)11-17-6-3-7-29-17;1-2-4-6-5-3-1/h2-8,10,13H,11-12H2,1H3;6H,1-5H2.
What are the key properties of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine?
3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine has a molecular weight of 489.60 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;piperidine is sourced from PubChem (CID 143491503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).