5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C23H25N5O — CID 143491530

IUPAC5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCCC2)n(Cc2ccccc2)c2c(=O)n(CC3CC3)cnc12
InChIInChI=1S/C23H25N5O/c24-13-19-20-21(23(29)27(16-25-20)14-18-9-10-18)28(15-17-7-3-1-4-8-17)22(19)26-11-5-2-6-12-26/h1,3-4,7-8,16,18H,2,5-6,9-12,14-15H2
InChIKeyFFUASEVPGLIYHH-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.52
Rot. Bonds5

About 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 143491530) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID143491530
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCCC2)n(Cc2ccccc2)c2c(=O)n(CC3CC3)cnc12
InChIInChI=1S/C23H25N5O/c24-13-19-20-21(23(29)27(16-25-20)14-18-9-10-18)28(15-17-7-3-1-4-8-17)22(19)26-11-5-2-6-12-26/h1,3-4,7-8,16,18H,2,5-6,9-12,14-15H2
InChIKeyFFUASEVPGLIYHH-UHFFFAOYSA-N
XLogP3.52
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 56658248
3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
6-methyl-4-oxo-5-phenyl-3-(pyridin-2-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 947944
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633697
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 44123747
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391803
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57395273
6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 50925422
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
CID 52942434
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride
CID 52943630
6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
CID 52946148

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 143491530) is 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(N2CCCCC2)n(Cc2ccccc2)c2c(=O)n(CC3CC3)cnc12.
What is the InChIKey of 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is FFUASEVPGLIYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c24-13-19-20-21(23(29)27(16-25-20)14-18-9-10-18)28(15-17-7-3-1-4-8-17)22(19)26-11-5-2-6-12-26/h1,3-4,7-8,16,18H,2,5-6,9-12,14-15H2.
What are the key properties of 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 387.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 143491530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).