6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one

C23H32N6O2 — CID 143491531

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCOCCn1cnc2c(NC)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C23H32N6O2/c1-3-31-13-12-28-16-26-19-20(25-2)22(27-11-7-10-18(24)15-27)29(21(19)23(28)30)14-17-8-5-4-6-9-17/h4-6,8-9,16,18,25H,3,7,10-15,24H2,1-2H3/t18-/m0/s1
InChIKeyMOBNXBRKZMSYAM-SFHVURJKSA-N
MW424.55 g/mol
LogP2.25
Rot. Bonds8

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 143491531) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID143491531
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCOCCn1cnc2c(NC)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C23H32N6O2/c1-3-31-13-12-28-16-26-19-20(25-2)22(27-11-7-10-18(24)15-27)29(21(19)23(28)30)14-17-8-5-4-6-9-17/h4-6,8-9,16,18,25H,3,7,10-15,24H2,1-2H3/t18-/m0/s1
InChIKeyMOBNXBRKZMSYAM-SFHVURJKSA-N
XLogP2.25
TPSA90.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-aminopiperidin-1-yl)-5-benzyl-3-(cyclopropylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965510
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(2-pyrazol-1-ylethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68966183
6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
CID 143491685
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-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499681
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499657
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
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-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68960860
5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491530
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
CID 68859347

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one (CID 143491531) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one is CCOCCn1cnc2c(NC)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is MOBNXBRKZMSYAM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-31-13-12-28-16-26-19-20(25-2)22(27-11-7-10-18(24)15-27)29(21(19)23(28)30)14-17-8-5-4-6-9-17/h4-6,8-9,16,18,25H,3,7,10-15,24H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 424.55 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143491531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).