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

C26H21F3N8O2 — CID 126622396

IUPACN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide
SMILESCOc1ccc(Cn2cnc3c(Nc4cc(NC(C)=O)ncc4F)nc(-c4cccc(C(F)F)n4)nc32)cc1
InChIInChI=1S/C26H21F3N8O2/c1-14(38)32-21-10-20(17(27)11-30-21)34-25-22-26(36-24(35-25)19-5-3-4-18(33-19)23(28)29)37(13-31-22)12-15-6-8-16(39-2)9-7-15/h3-11,13,23H,12H2,1-2H3,(H2,30,32,34,35,36,38)
InChIKeyAYRRJOGQNKVONO-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.12
Rot. Bonds8

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

N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide (PubChem CID 126622396) has the molecular formula C26H21F3N8O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide
PubChem CID126622396
Molecular FormulaC26H21F3N8O2
Molecular Weight534.50 g/mol
Exact Mass534.17
IUPAC NameN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide
SMILESCOc1ccc(Cn2cnc3c(Nc4cc(NC(C)=O)ncc4F)nc(-c4cccc(C(F)F)n4)nc32)cc1
InChIInChI=1S/C26H21F3N8O2/c1-14(38)32-21-10-20(17(27)11-30-21)34-25-22-26(36-24(35-25)19-5-3-4-18(33-19)23(28)29)37(13-31-22)12-15-6-8-16(39-2)9-7-15/h3-11,13,23H,12H2,1-2H3,(H2,30,32,34,35,36,38)
InChIKeyAYRRJOGQNKVONO-UHFFFAOYSA-N
XLogP5.12
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide (CID 126622396) is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide is COc1ccc(Cn2cnc3c(Nc4cc(NC(C)=O)ncc4F)nc(-c4cccc(C(F)F)n4)nc32)cc1.
What is the InChIKey of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide?
The InChIKey is AYRRJOGQNKVONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O2/c1-14(38)32-21-10-20(17(27)11-30-21)34-25-22-26(36-24(35-25)19-5-3-4-18(33-19)23(28)29)37(13-31-22)12-15-6-8-16(39-2)9-7-15/h3-11,13,23H,12H2,1-2H3,(H2,30,32,34,35,36,38).
What are the key properties of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide?
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide has a molecular weight of 534.50 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-5-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 126622396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).