N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide

C26H27FN6O4 — CID 10097705

IUPACN-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CCCCO2)nc1
InChIInChI=1S/C26H27FN6O4/c1-16(34)29-19-10-9-18(28-13-19)12-22-30-23-24(31-22)32(15-20-7-4-5-11-37-20)26(36)33(25(23)35)14-17-6-2-3-8-21(17)27/h2-3,6,8-10,13,20H,4-5,7,11-12,14-15H2,1H3,(H,29,34)(H,30,31)
InChIKeyFAIRMPMSQMNOKR-UHFFFAOYSA-N
MW506.54 g/mol
LogP2.59
Rot. Bonds7

About N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide

N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide (PubChem CID 10097705) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide
PubChem CID10097705
Molecular FormulaC26H27FN6O4
Molecular Weight506.54 g/mol
Exact Mass506.21
IUPAC NameN-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CCCCO2)nc1
InChIInChI=1S/C26H27FN6O4/c1-16(34)29-19-10-9-18(28-13-19)12-22-30-23-24(31-22)32(15-20-7-4-5-11-37-20)26(36)33(25(23)35)14-17-6-2-3-8-21(17)27/h2-3,6,8-10,13,20H,4-5,7,11-12,14-15H2,1H3,(H,29,34)(H,30,31)
InChIKeyFAIRMPMSQMNOKR-UHFFFAOYSA-N
XLogP2.59
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide?
The IUPAC name of N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide (CID 10097705) is N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide?
The canonical SMILES for N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide is CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CCCCO2)nc1.
What is the InChIKey of N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide?
The InChIKey is FAIRMPMSQMNOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-16(34)29-19-10-9-18(28-13-19)12-22-30-23-24(31-22)32(15-20-7-4-5-11-37-20)26(36)33(25(23)35)14-17-6-2-3-8-21(17)27/h2-3,6,8-10,13,20H,4-5,7,11-12,14-15H2,1H3,(H,29,34)(H,30,31).
What are the key properties of N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide?
N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide has a molecular weight of 506.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 10097705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).