(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

C63H74Cl2F2N18O6 — CID 165076629

IUPAC(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
SMILESCC[C@@H](Nc1nc(NCc2ccc(Cl)c(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/C21H24ClFN6O2.C21H25ClN6O2.C21H25FN6O2/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;2*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/h7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28);2*5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,29,30)(H2,23,25,26,27)/t3*16-/m111/s1
InChIKeyUKKZLMDELHOLKH-PKHWRXNESA-N
MW1288.31 g/mol
LogP13.07
Rot. Bonds24

About (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

(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 (PubChem CID 165076629) has the molecular formula C63H74Cl2F2N18O6 and a molecular weight of 1288.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165076629
Molecular FormulaC63H74Cl2F2N18O6
Molecular Weight1288.31 g/mol
Exact Mass1286.54
IUPAC Name(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
SMILESCC[C@@H](Nc1nc(NCc2ccc(Cl)c(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/C21H24ClFN6O2.C21H25ClN6O2.C21H25FN6O2/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;2*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/h7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28);2*5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,29,30)(H2,23,25,26,27)/t3*16-/m111/s1
InChIKeyUKKZLMDELHOLKH-PKHWRXNESA-N
XLogP13.07
TPSA314.88 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001288.31
LogP ≤ 513.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
CID 155140020
(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
(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-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
CID 162515542
2-[[6-[(3-Chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
CID 175185231

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](Nc1nc(NCc2ccc(Cl)c(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-[(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?
The InChIKey is UKKZLMDELHOLKH-PKHWRXNESA-N. The full InChI is InChI=1S/C21H24ClFN6O2.C21H25ClN6O2.C21H25FN6O2/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;2*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/h7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28);2*5-7,10,12,15-16H,2-4,8-9,11H2,1H3,(H,29,30)(H2,23,25,26,27)/t3*16-/m111/s1.
What are the key properties of (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?
(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 has a molecular weight of 1288.31 g/mol, XLogP of 13.07, 24 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165076629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).