7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one

C18H25N5O2 — CID 143491436

IUPAC7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(=O)c1c(N2CCCC(N)C2)n(CC=C(C)C)c2c(=O)[nH]cnc12
InChIInChI=1S/C18H25N5O2/c1-11(2)6-8-23-16-15(20-10-21-17(16)25)14(12(3)24)18(23)22-7-4-5-13(19)9-22/h6,10,13H,4-5,7-9,19H2,1-3H3,(H,20,21,25)
InChIKeyHNWCDRBMXKOQLN-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.82
Rot. Bonds4

About 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one

7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 143491436) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID143491436
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(=O)c1c(N2CCCC(N)C2)n(CC=C(C)C)c2c(=O)[nH]cnc12
InChIInChI=1S/C18H25N5O2/c1-11(2)6-8-23-16-15(20-10-21-17(16)25)14(12(3)24)18(23)22-7-4-5-13(19)9-22/h6,10,13H,4-5,7-9,19H2,1-3H3,(H,20,21,25)
InChIKeyHNWCDRBMXKOQLN-UHFFFAOYSA-N
XLogP1.82
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 70313890
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-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 70315566
[6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium
CID 143491405
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
2-[8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-3-yl]acetamide
CID 57499225
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
2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
CID 57499152
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056
2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid
CID 57499323
8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-3-prop-1-enylpurine-2,6-dione
CID 175372915
8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66754097

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 143491436) is 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one is CC(=O)c1c(N2CCCC(N)C2)n(CC=C(C)C)c2c(=O)[nH]cnc12.
What is the InChIKey of 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is HNWCDRBMXKOQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-11(2)6-8-23-16-15(20-10-21-17(16)25)14(12(3)24)18(23)22-7-4-5-13(19)9-22/h6,10,13H,4-5,7-9,19H2,1-3H3,(H,20,21,25).
What are the key properties of 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one?
7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 343.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143491436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).