3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide

C23H29F2N5O3 — CID 55345889

IUPAC3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2c(F)cccc2F)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C23H29F2N5O3/c1-3-5-7-14-29-17(11-12-18(31)27-19-15(24)9-8-10-16(19)25)26-21-20(29)22(32)28-23(33)30(21)13-6-4-2/h8-10H,3-7,11-14H2,1-2H3,(H,27,31)(H,28,32,33)
InChIKeySBTFNTUPNJHFIO-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.73
Rot. Bonds11

About 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide (PubChem CID 55345889) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
PubChem CID55345889
Molecular FormulaC23H29F2N5O3
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC Name3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
SMILESCCCCCn1c(CCC(=O)Nc2c(F)cccc2F)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C23H29F2N5O3/c1-3-5-7-14-29-17(11-12-18(31)27-19-15(24)9-8-10-16(19)25)26-21-20(29)22(32)28-23(33)30(21)13-6-4-2/h8-10H,3-7,11-14H2,1-2H3,(H,27,31)(H,28,32,33)
InChIKeySBTFNTUPNJHFIO-UHFFFAOYSA-N
XLogP3.73
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide?
The IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide (CID 55345889) is 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide is CCCCCn1c(CCC(=O)Nc2c(F)cccc2F)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide?
The InChIKey is SBTFNTUPNJHFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-3-5-7-14-29-17(11-12-18(31)27-19-15(24)9-8-10-16(19)25)26-21-20(29)22(32)28-23(33)30(21)13-6-4-2/h8-10H,3-7,11-14H2,1-2H3,(H,27,31)(H,28,32,33).
What are the key properties of 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide?
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide has a molecular weight of 461.51 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 55345889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).