(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid

C85H99ClF6N24O8 — CID 164991802

IUPAC(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid
SMILESCC[C@@H](Nc1nc(NCc2ccc(F)c(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O
InChIInChI=1S/C22H25F3N6O2.C21H25ClN6O2.C21H24F2N6O2.C21H25FN6O2/c1-2-16(20(32)33)28-21-29-18(26-11-13-6-5-7-14(10-13)22(23,24)25)17-19(30-21)31(12-27-17)15-8-3-4-9-15;1-2-16(20(29)30)25-21-26-18(23-11-13-6-5-7-14(22)10-13)17-19(27-21)28(12-24-17)15-8-3-4-9-15;1-2-16(20(30)31)26-21-27-18(24-10-12-7-8-14(22)15(23)9-12)17-19(28-21)29(11-25-17)13-5-3-4-6-13;1-2-16(20(29)30)25-21-26-18(23-11-13-6-5-7-14(22)10-13)17-19(27-21)28(12-24-17)15-8-3-4-9-15/h5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,32,33)(H2,26,28,29,30);5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,29,30)(H2,23,25,26,27);7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28);5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,29,30)(H2,23,25,26,27)/t4*16-/m1111/s1
InChIKeyGYPVVDUYCJXDAO-LLDSEGPUSA-N
MW1734.33 g/mol
LogP17.40
Rot. Bonds32

About (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid

(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid (PubChem CID 164991802) has the molecular formula C85H99ClF6N24O8 and a molecular weight of 1734.33 g/mol. Its IUPAC name is (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid
PubChem CID164991802
Molecular FormulaC85H99ClF6N24O8
Molecular Weight1734.33 g/mol
Exact Mass1732.77
IUPAC Name(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid
SMILESCC[C@@H](Nc1nc(NCc2ccc(F)c(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O
InChIInChI=1S/C22H25F3N6O2.C21H25ClN6O2.C21H24F2N6O2.C21H25FN6O2/c1-2-16(20(32)33)28-21-29-18(26-11-13-6-5-7-14(10-13)22(23,24)25)17-19(30-21)31(12-27-17)15-8-3-4-9-15;1-2-16(20(29)30)25-21-26-18(23-11-13-6-5-7-14(22)10-13)17-19(27-21)28(12-24-17)15-8-3-4-9-15;1-2-16(20(30)31)26-21-27-18(24-10-12-7-8-14(22)15(23)9-12)17-19(28-21)29(11-25-17)13-5-3-4-6-13;1-2-16(20(29)30)25-21-26-18(23-11-13-6-5-7-14(22)10-13)17-19(27-21)28(12-24-17)15-8-3-4-9-15/h5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,32,33)(H2,26,28,29,30);5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,29,30)(H2,23,25,26,27);7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28);5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,29,30)(H2,23,25,26,27)/t4*16-/m1111/s1
InChIKeyGYPVVDUYCJXDAO-LLDSEGPUSA-N
XLogP17.40
TPSA419.84 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001734.33
LogP ≤ 517.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[6-(benzylamino)-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid
CID 164969185
2-[6-(Benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid
CID 157121451
(3R)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-chloro-2-fluoro-7H-purine
CID 160225007
(2R)-2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid
CID 165076629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid (CID 164991802) is (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid is CC[C@@H](Nc1nc(NCc2ccc(F)c(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.
What is the InChIKey of (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid?
The InChIKey is GYPVVDUYCJXDAO-LLDSEGPUSA-N. The full InChI is InChI=1S/C22H25F3N6O2.C21H25ClN6O2.C21H24F2N6O2.C21H25FN6O2/c1-2-16(20(32)33)28-21-29-18(26-11-13-6-5-7-14(10-13)22(23,24)25)17-19(30-21)31(12-27-17)15-8-3-4-9-15;1-2-16(20(29)30)25-21-26-18(23-11-13-6-5-7-14(22)10-13)17-19(27-21)28(12-24-17)15-8-3-4-9-15;1-2-16(20(30)31)26-21-27-18(24-10-12-7-8-14(22)15(23)9-12)17-19(28-21)29(11-25-17)13-5-3-4-6-13;1-2-16(20(29)30)25-21-26-18(23-11-13-6-5-7-14(22)10-13)17-19(27-21)28(12-24-17)15-8-3-4-9-15/h5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,32,33)(H2,26,28,29,30);5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,29,30)(H2,23,25,26,27);7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28);5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,29,30)(H2,23,25,26,27)/t4*16-/m1111/s1.
What are the key properties of (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid?
(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid has a molecular weight of 1734.33 g/mol, XLogP of 17.40, 32 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid is sourced from PubChem (CID 164991802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).