N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide

C27H22F4N8O2 — CID 126622353

IUPACN-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide
SMILESCOc1ccc(Cn2c(C)nc3c(Nc4cc(NC(C)=O)ncc4F)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C27H22F4N8O2/c1-14-33-23-25(36-20-11-22(34-15(2)40)32-12-18(20)28)37-24(19-5-4-6-21(35-19)27(29,30)31)38-26(23)39(14)13-16-7-9-17(41-3)10-8-16/h4-12H,13H2,1-3H3,(H2,32,34,36,37,38,40)
InChIKeyJWFQOTJNOVJYFR-UHFFFAOYSA-N
MW566.52 g/mol
LogP5.51
Rot. Bonds7

About N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide

N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide (PubChem CID 126622353) has the molecular formula C27H22F4N8O2 and a molecular weight of 566.52 g/mol. Its IUPAC name is N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide
PubChem CID126622353
Molecular FormulaC27H22F4N8O2
Molecular Weight566.52 g/mol
Exact Mass566.18
IUPAC NameN-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide
SMILESCOc1ccc(Cn2c(C)nc3c(Nc4cc(NC(C)=O)ncc4F)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C27H22F4N8O2/c1-14-33-23-25(36-20-11-22(34-15(2)40)32-12-18(20)28)37-24(19-5-4-6-21(35-19)27(29,30)31)38-26(23)39(14)13-16-7-9-17(41-3)10-8-16/h4-12H,13H2,1-3H3,(H2,32,34,36,37,38,40)
InChIKeyJWFQOTJNOVJYFR-UHFFFAOYSA-N
XLogP5.51
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide (CID 126622353) is N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide is COc1ccc(Cn2c(C)nc3c(Nc4cc(NC(C)=O)ncc4F)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.
What is the InChIKey of N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is JWFQOTJNOVJYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N8O2/c1-14-33-23-25(36-20-11-22(34-15(2)40)32-12-18(20)28)37-24(19-5-4-6-21(35-19)27(29,30)31)38-26(23)39(14)13-16-7-9-17(41-3)10-8-16/h4-12H,13H2,1-3H3,(H2,32,34,36,37,38,40).
What are the key properties of N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide?
N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 566.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 126622353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).