8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid

C72H69F3N18O6 — CID 159116586

IUPAC8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid
SMILESFc1ccc2ncn(-c3ncc4nc(Cc5ccccc5)n(C5CCOCC5)c4n3)c2c1.Nc1cnc(-n2cnc3ccc(F)cc32)nc1NC1CCOCC1.O=C(Cc1ccccc1)Nc1cnc(-n2cnc3ccc(F)cc32)nc1NC1CCOCC1.O=C(O)Cc1ccccc1
InChIInChI=1S/C24H23FN6O2.C24H21FN6O.C16H17FN6O.C8H8O2/c25-17-6-7-19-21(13-17)31(15-27-19)24-26-14-20(23(30-24)28-18-8-10-33-11-9-18)29-22(32)12-16-4-2-1-3-5-16;25-17-6-7-19-21(13-17)30(15-27-19)24-26-14-20-23(29-24)31(18-8-10-32-11-9-18)22(28-20)12-16-4-2-1-3-5-16;17-10-1-2-13-14(7-10)23(9-20-13)16-19-8-12(18)15(22-16)21-11-3-5-24-6-4-11;9-8(10)6-7-4-2-1-3-5-7/h1-7,13-15,18H,8-12H2,(H,29,32)(H,26,28,30);1-7,13-15,18H,8-12H2;1-2,7-9,11H,3-6,18H2,(H,19,21,22);1-5H,6H2,(H,9,10)
InChIKeyKFEALXMYCHLFRD-UHFFFAOYSA-N
MW1339.46 g/mol
LogP11.41
Rot. Bonds15

About 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid

8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid (PubChem CID 159116586) has the molecular formula C72H69F3N18O6 and a molecular weight of 1339.46 g/mol. Its IUPAC name is 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid.

Molecular Properties

Compound Name8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid
PubChem CID159116586
Molecular FormulaC72H69F3N18O6
Molecular Weight1339.46 g/mol
Exact Mass1338.56
IUPAC Name8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid
SMILESFc1ccc2ncn(-c3ncc4nc(Cc5ccccc5)n(C5CCOCC5)c4n3)c2c1.Nc1cnc(-n2cnc3ccc(F)cc32)nc1NC1CCOCC1.O=C(Cc1ccccc1)Nc1cnc(-n2cnc3ccc(F)cc32)nc1NC1CCOCC1.O=C(O)Cc1ccccc1
InChIInChI=1S/C24H23FN6O2.C24H21FN6O.C16H17FN6O.C8H8O2/c25-17-6-7-19-21(13-17)31(15-27-19)24-26-14-20(23(30-24)28-18-8-10-33-11-9-18)29-22(32)12-16-4-2-1-3-5-16;25-17-6-7-19-21(13-17)30(15-27-19)24-26-14-20-23(29-24)31(18-8-10-32-11-9-18)22(28-20)12-16-4-2-1-3-5-16;17-10-1-2-13-14(7-10)23(9-20-13)16-19-8-12(18)15(22-16)21-11-3-5-24-6-4-11;9-8(10)6-7-4-2-1-3-5-7/h1-7,13-15,18H,8-12H2,(H,29,32)(H,26,28,30);1-7,13-15,18H,8-12H2;1-2,7-9,11H,3-6,18H2,(H,19,21,22);1-5H,6H2,(H,9,10)
InChIKeyKFEALXMYCHLFRD-UHFFFAOYSA-N
XLogP11.41
TPSA292.79 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.46
LogP ≤ 511.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid with MolForge

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Related Compounds

2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
CID 123640105
[4-[[9-(Oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 123777902
(2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
CID 142462928
3-[[6-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 149591510
Methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
CID 157089752
2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)propan-1-amine;2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)propanoic acid;bis(N-[2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)propyl]-2,2,2-trifluoroacetamide)
CID 158259551
(3S)-3-[3-[5-(1H-benzimidazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;3-[3-[5-(1H-benzimidazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;(3S)-3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;3-[2-oxo-3-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)propyl]imidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;(3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)propyl]imidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 158592684
(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 159003561
5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine
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4-[[4-(1,1-Difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid
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8-[4-[6-[[5-Fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid
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methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 123197901

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid?
The IUPAC name of 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid (CID 159116586) is 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid.
What is the SMILES notation for 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid?
The canonical SMILES for 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid is Fc1ccc2ncn(-c3ncc4nc(Cc5ccccc5)n(C5CCOCC5)c4n3)c2c1.Nc1cnc(-n2cnc3ccc(F)cc32)nc1NC1CCOCC1.O=C(Cc1ccccc1)Nc1cnc(-n2cnc3ccc(F)cc32)nc1NC1CCOCC1.O=C(O)Cc1ccccc1.
What is the InChIKey of 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid?
The InChIKey is KFEALXMYCHLFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2.C24H21FN6O.C16H17FN6O.C8H8O2/c25-17-6-7-19-21(13-17)31(15-27-19)24-26-14-20(23(30-24)28-18-8-10-33-11-9-18)29-22(32)12-16-4-2-1-3-5-16;25-17-6-7-19-21(13-17)30(15-27-19)24-26-14-20-23(29-24)31(18-8-10-32-11-9-18)22(28-20)12-16-4-2-1-3-5-16;17-10-1-2-13-14(7-10)23(9-20-13)16-19-8-12(18)15(22-16)21-11-3-5-24-6-4-11;9-8(10)6-7-4-2-1-3-5-7/h1-7,13-15,18H,8-12H2,(H,29,32)(H,26,28,30);1-7,13-15,18H,8-12H2;1-2,7-9,11H,3-6,18H2,(H,19,21,22);1-5H,6H2,(H,9,10).
What are the key properties of 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid?
8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid has a molecular weight of 1339.46 g/mol, XLogP of 11.41, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;N-[2-(6-fluorobenzimidazol-1-yl)-4-(oxan-4-ylamino)pyrimidin-5-yl]-2-phenylacetamide;2-(6-fluorobenzimidazol-1-yl)-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-phenylacetic acid is sourced from PubChem (CID 159116586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).