6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one

C25H33N5O3 — CID 163513342

IUPAC6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(C(O)Cn2cnc3cc(N4CCCC(N)C4)n(CC=C(C)C)c3c2=O)c1
InChIInChI=1S/C25H33N5O3/c1-17(2)9-11-30-23(28-10-5-7-19(26)14-28)13-21-24(30)25(32)29(16-27-21)15-22(31)18-6-4-8-20(12-18)33-3/h4,6,8-9,12-13,16,19,22,31H,5,7,10-11,14-15,26H2,1-3H3
InChIKeyDEPAFSHREQLNCU-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.83
Rot. Bonds7

About 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one

6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 163513342) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID163513342
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(C(O)Cn2cnc3cc(N4CCCC(N)C4)n(CC=C(C)C)c3c2=O)c1
InChIInChI=1S/C25H33N5O3/c1-17(2)9-11-30-23(28-10-5-7-19(26)14-28)13-21-24(30)25(32)29(16-27-21)15-22(31)18-6-4-8-20(12-18)33-3/h4,6,8-9,12-13,16,19,22,31H,5,7,10-11,14-15,26H2,1-3H3
InChIKeyDEPAFSHREQLNCU-UHFFFAOYSA-N
XLogP2.83
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 68965850
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
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]quinazolin-4-one
CID 110885190
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
1-(3-methoxyphenyl)-2-(6-pyrrolidin-1-ylpurin-9-yl)ethanol
CID 111795399
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 161020593
6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68966253
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 70315566
3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one
CID 166385913
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
1-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]propan-2-one
CID 81133458
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanol
CID 63165585

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one (CID 163513342) is 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one is COc1cccc(C(O)Cn2cnc3cc(N4CCCC(N)C4)n(CC=C(C)C)c3c2=O)c1.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is DEPAFSHREQLNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-17(2)9-11-30-23(28-10-5-7-19(26)14-28)13-21-24(30)25(32)29(16-27-21)15-22(31)18-6-4-8-20(12-18)33-3/h4,6,8-9,12-13,16,19,22,31H,5,7,10-11,14-15,26H2,1-3H3.
What are the key properties of 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one?
6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 451.57 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 163513342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).