4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C30H34FN7O5 — CID 166502828

IUPAC4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCCCn1c(=O)n(CCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCC4=O)C(=O)c4ccc(F)cc4)nc3)nc21
InChIInChI=1S/C30H34FN7O5/c1-3-13-37-27-25(29(41)38(30(37)42)17-18-43-2)33-26(34-27)21-9-12-23(32-19-21)36(16-5-15-35-14-4-6-24(35)39)28(40)20-7-10-22(31)11-8-20/h7-12,19H,3-6,13-18H2,1-2H3,(H,33,34)
InChIKeyXABAEQYRCKSLFJ-UHFFFAOYSA-N
MW591.64 g/mol
LogP2.80
Rot. Bonds12

About 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 166502828) has the molecular formula C30H34FN7O5 and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID166502828
Molecular FormulaC30H34FN7O5
Molecular Weight591.64 g/mol
Exact Mass591.26
IUPAC Name4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCCCn1c(=O)n(CCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCC4=O)C(=O)c4ccc(F)cc4)nc3)nc21
InChIInChI=1S/C30H34FN7O5/c1-3-13-37-27-25(29(41)38(30(37)42)17-18-43-2)33-26(34-27)21-9-12-23(32-19-21)36(16-5-15-35-14-4-6-24(35)39)28(40)20-7-10-22(31)11-8-20/h7-12,19H,3-6,13-18H2,1-2H3,(H,33,34)
InChIKeyXABAEQYRCKSLFJ-UHFFFAOYSA-N
XLogP2.80
TPSA135.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 166502828) is 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is CCCn1c(=O)n(CCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCC4=O)C(=O)c4ccc(F)cc4)nc3)nc21.
What is the InChIKey of 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is XABAEQYRCKSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O5/c1-3-13-37-27-25(29(41)38(30(37)42)17-18-43-2)33-26(34-27)21-9-12-23(32-19-21)36(16-5-15-35-14-4-6-24(35)39)28(40)20-7-10-22(31)11-8-20/h7-12,19H,3-6,13-18H2,1-2H3,(H,33,34).
What are the key properties of 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 591.64 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 166502828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).