4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide

C28H22F6N8O2 — CID 126622343

IUPAC4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)CCC(F)(F)F)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C28H22F6N8O2/c1-44-18-7-5-16(6-8-18)14-42-15-36-23-25(37-17-10-12-35-21(13-17)39-22(43)9-11-27(29,30)31)40-24(41-26(23)42)19-3-2-4-20(38-19)28(32,33)34/h2-8,10,12-13,15H,9,11,14H2,1H3,(H2,35,37,39,40,41,43)
InChIKeyYJVATVSJARTYFG-UHFFFAOYSA-N
MW616.53 g/mol
LogP6.38
Rot. Bonds9

About 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide

4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide (PubChem CID 126622343) has the molecular formula C28H22F6N8O2 and a molecular weight of 616.53 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide
PubChem CID126622343
Molecular FormulaC28H22F6N8O2
Molecular Weight616.53 g/mol
Exact Mass616.18
IUPAC Name4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)CCC(F)(F)F)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C28H22F6N8O2/c1-44-18-7-5-16(6-8-18)14-42-15-36-23-25(37-17-10-12-35-21(13-17)39-22(43)9-11-27(29,30)31)40-24(41-26(23)42)19-3-2-4-20(38-19)28(32,33)34/h2-8,10,12-13,15H,9,11,14H2,1H3,(H2,35,37,39,40,41,43)
InChIKeyYJVATVSJARTYFG-UHFFFAOYSA-N
XLogP6.38
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.53
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide (CID 126622343) is 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide is COc1ccc(Cn2cnc3c(Nc4ccnc(NC(=O)CCC(F)(F)F)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide?
The InChIKey is YJVATVSJARTYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N8O2/c1-44-18-7-5-16(6-8-18)14-42-15-36-23-25(37-17-10-12-35-21(13-17)39-22(43)9-11-27(29,30)31)40-24(41-26(23)42)19-3-2-4-20(38-19)28(32,33)34/h2-8,10,12-13,15H,9,11,14H2,1H3,(H2,35,37,39,40,41,43).
What are the key properties of 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide?
4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide has a molecular weight of 616.53 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]butanamide is sourced from PubChem (CID 126622343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).