2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide

C48H42F6N16O6 — CID 159843697

IUPAC2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.CCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.O=C(O)CO
InChIInChI=1S/C27H23F3N8O2.C19H15F3N8O.C2H4O3/c1-3-22(39)35-21-13-17(11-12-31-21)33-25-23-26(38(15-32-23)14-16-7-9-18(40-2)10-8-16)37-24(36-25)19-5-4-6-20(34-19)27(28,29)30;1-2-14(31)28-13-8-10(6-7-23-13)26-18-15-17(25-9-24-15)29-16(30-18)11-4-3-5-12(27-11)19(20,21)22;3-1-2(4)5/h4-13,15H,3,14H2,1-2H3,(H2,31,33,35,36,37,39);3-9H,2H2,1H3,(H3,23,24,25,26,28,29,30,31);3H,1H2,(H,4,5)
InChIKeyNPABRFPYVMEBFP-UHFFFAOYSA-N
MW1052.96 g/mol
LogP8.44
Rot. Bonds14

About 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide

2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide (PubChem CID 159843697) has the molecular formula C48H42F6N16O6 and a molecular weight of 1052.96 g/mol. Its IUPAC name is 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide
PubChem CID159843697
Molecular FormulaC48H42F6N16O6
Molecular Weight1052.96 g/mol
Exact Mass1052.34
IUPAC Name2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.CCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.O=C(O)CO
InChIInChI=1S/C27H23F3N8O2.C19H15F3N8O.C2H4O3/c1-3-22(39)35-21-13-17(11-12-31-21)33-25-23-26(38(15-32-23)14-16-7-9-18(40-2)10-8-16)37-24(36-25)19-5-4-6-20(34-19)27(28,29)30;1-2-14(31)28-13-8-10(6-7-23-13)26-18-15-17(25-9-24-15)29-16(30-18)11-4-3-5-12(27-11)19(20,21)22;3-1-2(4)5/h4-13,15H,3,14H2,1-2H3,(H2,31,33,35,36,37,39);3-9H,2H2,1H3,(H3,23,24,25,26,28,29,30,31);3H,1H2,(H,4,5)
InChIKeyNPABRFPYVMEBFP-UHFFFAOYSA-N
XLogP8.44
TPSA298.64 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001052.96
LogP ≤ 58.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide with MolForge

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Related Compounds

4-[5-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413933
2-[4-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid
CID 118414223
9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid
CID 44535903
methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate
CID 175664935
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 87952675
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 87952873
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 88026636
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 88027550
CID 89220165
CID 89220165
3-Phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 90200264
3-[[5-Fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 118164255
3-[[6-[4-[[4-[2-(Dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 118164287

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide?
The IUPAC name of 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide (CID 159843697) is 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide.
What is the SMILES notation for 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide?
The canonical SMILES for 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide is CCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.CCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.O=C(O)CO.
What is the InChIKey of 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide?
The InChIKey is NPABRFPYVMEBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O2.C19H15F3N8O.C2H4O3/c1-3-22(39)35-21-13-17(11-12-31-21)33-25-23-26(38(15-32-23)14-16-7-9-18(40-2)10-8-16)37-24(36-25)19-5-4-6-20(34-19)27(28,29)30;1-2-14(31)28-13-8-10(6-7-23-13)26-18-15-17(25-9-24-15)29-16(30-18)11-4-3-5-12(27-11)19(20,21)22;3-1-2(4)5/h4-13,15H,3,14H2,1-2H3,(H2,31,33,35,36,37,39);3-9H,2H2,1H3,(H3,23,24,25,26,28,29,30,31);3H,1H2,(H,4,5).
What are the key properties of 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide?
2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide has a molecular weight of 1052.96 g/mol, XLogP of 8.44, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyacetic acid;N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide is sourced from PubChem (CID 159843697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).