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

C16H25N5O2 — CID 58082123

IUPAC4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCN1CCC1)C(=O)C2
InChIInChI=1S/C16H25N5O2/c1-2-3-10-23-16-18-14(17)12-11-13(22)21(15(12)19-16)9-5-8-20-6-4-7-20/h2-11H2,1H3,(H2,17,18,19)
InChIKeyXYEJDVKSQPCPMG-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.22
Rot. Bonds8

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

4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58082123) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58082123
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCN1CCC1)C(=O)C2
InChIInChI=1S/C16H25N5O2/c1-2-3-10-23-16-18-14(17)12-11-13(22)21(15(12)19-16)9-5-8-20-6-4-7-20/h2-11H2,1H3,(H2,17,18,19)
InChIKeyXYEJDVKSQPCPMG-UHFFFAOYSA-N
XLogP1.22
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.22
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

Ethyl 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 49878393
7-methyl-2,4-dipyrrolidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 57023419
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58082123) is 4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(CCCN1CCC1)C(=O)C2.
What is the InChIKey of 4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XYEJDVKSQPCPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-2-3-10-23-16-18-14(17)12-11-13(22)21(15(12)19-16)9-5-8-20-6-4-7-20/h2-11H2,1H3,(H2,17,18,19).
What are the key properties of 4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 319.41 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[3-(azetidin-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58082123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).