2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid

C21H24ClFN6O2 — CID 175190383

IUPAC2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
SMILESCCC(Nc1nc(NCc2ccc(Cl)c(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O
InChIInChI=1S/C21H24ClFN6O2/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/h7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28)
InChIKeyARVVAFOAXXGZBA-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.62
Rot. Bonds8

About 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid

2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid (PubChem CID 175190383) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
PubChem CID175190383
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Name2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid
SMILESCCC(Nc1nc(NCc2ccc(Cl)c(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O
InChIInChI=1S/C21H24ClFN6O2/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/h7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28)
InChIKeyARVVAFOAXXGZBA-UHFFFAOYSA-N
XLogP4.62
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid?
The IUPAC name of 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid (CID 175190383) is 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid?
The canonical SMILES for 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid is CCC(Nc1nc(NCc2ccc(Cl)c(F)c2)c2ncn(C3CCCC3)c2n1)C(=O)O.
What is the InChIKey of 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid?
The InChIKey is ARVVAFOAXXGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/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/h7-9,11,13,16H,2-6,10H2,1H3,(H,30,31)(H2,24,26,27,28).
What are the key properties of 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid?
2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid has a molecular weight of 446.91 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid is sourced from PubChem (CID 175190383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).