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

C26H21F3N8O2 — CID 126622374

IUPACN-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(NC(C)=O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C26H21F3N8O2/c1-15(38)32-21-12-17(10-11-30-21)33-24-22-25(37(14-31-22)13-16-6-8-18(39-2)9-7-16)36-23(35-24)19-4-3-5-20(34-19)26(27,28)29/h3-12,14H,13H2,1-2H3,(H2,30,32,33,35,36,38)
InChIKeyNAWPNRBMKJQICF-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.06
Rot. Bonds7

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

N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide (PubChem CID 126622374) has the molecular formula C26H21F3N8O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide
PubChem CID126622374
Molecular FormulaC26H21F3N8O2
Molecular Weight534.50 g/mol
Exact Mass534.17
IUPAC NameN-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide
SMILESCOc1ccc(Cn2cnc3c(Nc4ccnc(NC(C)=O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1
InChIInChI=1S/C26H21F3N8O2/c1-15(38)32-21-12-17(10-11-30-21)33-24-22-25(37(14-31-22)13-16-6-8-18(39-2)9-7-16)36-23(35-24)19-4-3-5-20(34-19)26(27,28)29/h3-12,14H,13H2,1-2H3,(H2,30,32,33,35,36,38)
InChIKeyNAWPNRBMKJQICF-UHFFFAOYSA-N
XLogP5.06
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide (CID 126622374) is N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide is COc1ccc(Cn2cnc3c(Nc4ccnc(NC(C)=O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.
What is the InChIKey of N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is NAWPNRBMKJQICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O2/c1-15(38)32-21-12-17(10-11-30-21)33-24-22-25(37(14-31-22)13-16-6-8-18(39-2)9-7-16)36-23(35-24)19-4-3-5-20(34-19)26(27,28)29/h3-12,14H,13H2,1-2H3,(H2,30,32,33,35,36,38).
What are the key properties of N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide?
N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 534.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 126622374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).