(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid

C21H25ClN6O2 — CID 162515542

IUPAC(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
SMILESCC[C@@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C3CCCC3)c2n1)C(=O)O
InChIInChI=1S/C21H25ClN6O2/c1-2-16(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,29,30)(H2,23,25,26,27)/t16-/m1/s1
InChIKeyOSXHAOXMIBFRJR-MRXNPFEDSA-N
MW428.92 g/mol
LogP4.48
Rot. Bonds8

About (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid

(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid (PubChem CID 162515542) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
PubChem CID162515542
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
SMILESCC[C@@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C3CCCC3)c2n1)C(=O)O
InChIInChI=1S/C21H25ClN6O2/c1-2-16(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,29,30)(H2,23,25,26,27)/t16-/m1/s1
InChIKeyOSXHAOXMIBFRJR-MRXNPFEDSA-N
XLogP4.48
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid (CID 162515542) is (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid is CC[C@@H](Nc1nc(NCc2cccc(Cl)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?
The InChIKey is OSXHAOXMIBFRJR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-2-16(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,29,30)(H2,23,25,26,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid?
(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid has a molecular weight of 428.92 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 162515542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).