4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one

C20H33N5O2 — CID 58082100

IUPAC4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCCN1CCCCCC1)C(=O)C2
InChIInChI=1S/C20H33N5O2/c1-2-3-14-27-20-22-18(21)16-15-17(26)25(19(16)23-20)13-9-8-12-24-10-6-4-5-7-11-24/h2-15H2,1H3,(H2,21,22,23)
InChIKeyQXETWYYNGDVSES-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.78
Rot. Bonds9

About 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58082100) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58082100
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCCN1CCCCCC1)C(=O)C2
InChIInChI=1S/C20H33N5O2/c1-2-3-14-27-20-22-18(21)16-15-17(26)25(19(16)23-20)13-9-8-12-24-10-6-4-5-7-11-24/h2-15H2,1H3,(H2,21,22,23)
InChIKeyQXETWYYNGDVSES-UHFFFAOYSA-N
XLogP2.78
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082090
4-amino-2-butoxy-7-(6-piperidin-1-ylhexyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082091
4-amino-2-butoxy-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082092
4-amino-2-[(2S)-hexan-2-yl]oxy-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082093
4-amino-2-cyclohexyloxy-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082094
4-amino-2-[(2S)-butan-2-yl]oxy-7-(5-piperidin-1-ylpentyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082095
4-amino-2-butoxy-7-(5-pyrrolidin-1-ylpentyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082096
4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082097
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
4-amino-7-[5-(azetidin-1-yl)pentyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082099
4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082101
4-amino-2-butoxy-7-(4-pyrrolidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082102

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58082100) is 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(CCCCN1CCCCCC1)C(=O)C2.
What is the InChIKey of 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QXETWYYNGDVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-2-3-14-27-20-22-18(21)16-15-17(26)25(19(16)23-20)13-9-8-12-24-10-6-4-5-7-11-24/h2-15H2,1H3,(H2,21,22,23).
What are the key properties of 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 375.52 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58082100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).