(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

C62H73ClF4N18O6 — CID 164969185

IUPAC(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
SMILESCC[C@@H](Nc1nc(NCc2ccc(Cl)c(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1)C(=O)O
InChIInChI=1S/C21H24ClFN6O2.C21H26N6O2.C20H23F3N6O2/c1-2-16(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(28)29)24-21-25-18(22-12-14-8-4-3-5-9-14)17-19(26-21)27(13-23-17)15-10-6-7-11-15;1-4-14(18(30)31)26-19-27-16(15-17(28-19)29(10-25-15)11(2)3)24-9-12-6-5-7-13(8-12)20(21,22)23/h7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28);3-5,8-9,13,15-16H,2,6-7,10-12H2,1H3,(H,28,29)(H2,22,24,25,26);5-8,10-11,14H,4,9H2,1-3H3,(H,30,31)(H2,24,26,27,28)/t2*16-;14-/m111/s1
InChIKeyCWTUXQUXBDHVMX-CLXJIYMASA-N
MW1277.83 g/mol
LogP12.76
Rot. Bonds24

About (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

(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 (PubChem CID 164969185) has the molecular formula C62H73ClF4N18O6 and a molecular weight of 1277.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164969185
Molecular FormulaC62H73ClF4N18O6
Molecular Weight1277.83 g/mol
Exact Mass1276.56
IUPAC Name(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
SMILESCC[C@@H](Nc1nc(NCc2ccc(Cl)c(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1)C(=O)O
InChIInChI=1S/C21H24ClFN6O2.C21H26N6O2.C20H23F3N6O2/c1-2-16(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(28)29)24-21-25-18(22-12-14-8-4-3-5-9-14)17-19(26-21)27(13-23-17)15-10-6-7-11-15;1-4-14(18(30)31)26-19-27-16(15-17(28-19)29(10-25-15)11(2)3)24-9-12-6-5-7-13(8-12)20(21,22)23/h7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28);3-5,8-9,13,15-16H,2,6-7,10-12H2,1H3,(H,28,29)(H2,22,24,25,26);5-8,10-11,14H,4,9H2,1-3H3,(H,30,31)(H2,24,26,27,28)/t2*16-;14-/m111/s1
InChIKeyCWTUXQUXBDHVMX-CLXJIYMASA-N
XLogP12.76
TPSA314.88 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001277.83
LogP ≤ 512.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (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 with MolForge

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Related Compounds

(2R)-2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
CID 155140020
(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
2-[[6-[(4-Chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
CID 175190383
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
2-[6-(Cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-(2-methylpropylamino)-2-(pentylamino)purin-9-yl]acetic acid
CID 158286565
2-[2-[(4-Cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(hexylamino)purin-9-yl]acetic acid;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
CID 158297308
(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid;N-benzyl-2-fluoro-9-propan-2-ylpurin-6-amine
CID 159577404
(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-(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](Nc1nc(NCc2ccc(Cl)c(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1)C(=O)O.CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is CWTUXQUXBDHVMX-CLXJIYMASA-N. The full InChI is InChI=1S/C21H24ClFN6O2.C21H26N6O2.C20H23F3N6O2/c1-2-16(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(28)29)24-21-25-18(22-12-14-8-4-3-5-9-14)17-19(26-21)27(13-23-17)15-10-6-7-11-15;1-4-14(18(30)31)26-19-27-16(15-17(28-19)29(10-25-15)11(2)3)24-9-12-6-5-7-13(8-12)20(21,22)23/h7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28);3-5,8-9,13,15-16H,2,6-7,10-12H2,1H3,(H,28,29)(H2,22,24,25,26);5-8,10-11,14H,4,9H2,1-3H3,(H,30,31)(H2,24,26,27,28)/t2*16-;14-/m111/s1.
What are the key properties of (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?
(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 has a molecular weight of 1277.83 g/mol, XLogP of 12.76, 24 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164969185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).