3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide

C33H35F2N7O5 — CID 167256213

IUPAC3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide
SMILESCCCn1c(=O)n(CCCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCn4ccccc4=O)C(=O)c4ccc(F)c(F)c4)nc3)nc21
InChIInChI=1S/C33H35F2N7O5/c1-3-14-41-30-28(32(45)42(33(41)46)17-6-7-19-47-2)37-29(38-30)23-11-13-26(36-21-23)40(18-8-16-39-15-5-4-9-27(39)43)31(44)22-10-12-24(34)25(35)20-22/h4-5,9-13,15,20-21H,3,6-8,14,16-19H2,1-2H3,(H,37,38)
InChIKeyAYVQAVHANICZGD-UHFFFAOYSA-N
MW647.68 g/mol
LogP3.96
Rot. Bonds14

About 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide

3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide (PubChem CID 167256213) has the molecular formula C33H35F2N7O5 and a molecular weight of 647.68 g/mol. Its IUPAC name is 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide
PubChem CID167256213
Molecular FormulaC33H35F2N7O5
Molecular Weight647.68 g/mol
Exact Mass647.27
IUPAC Name3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide
SMILESCCCn1c(=O)n(CCCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCn4ccccc4=O)C(=O)c4ccc(F)c(F)c4)nc3)nc21
InChIInChI=1S/C33H35F2N7O5/c1-3-14-41-30-28(32(45)42(33(41)46)17-6-7-19-47-2)37-29(38-30)23-11-13-26(36-21-23)40(18-8-16-39-15-5-4-9-27(39)43)31(44)22-10-12-24(34)25(35)20-22/h4-5,9-13,15,20-21H,3,6-8,14,16-19H2,1-2H3,(H,37,38)
InChIKeyAYVQAVHANICZGD-UHFFFAOYSA-N
XLogP3.96
TPSA137.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide (CID 167256213) is 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide is CCCn1c(=O)n(CCCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCn4ccccc4=O)C(=O)c4ccc(F)c(F)c4)nc3)nc21.
What is the InChIKey of 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide?
The InChIKey is AYVQAVHANICZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N7O5/c1-3-14-41-30-28(32(45)42(33(41)46)17-6-7-19-47-2)37-29(38-30)23-11-13-26(36-21-23)40(18-8-16-39-15-5-4-9-27(39)43)31(44)22-10-12-24(34)25(35)20-22/h4-5,9-13,15,20-21H,3,6-8,14,16-19H2,1-2H3,(H,37,38).
What are the key properties of 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide?
3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide has a molecular weight of 647.68 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide is sourced from PubChem (CID 167256213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).