(2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol

C15H15Cl2FN6O — CID 126598206

IUPAC(2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1ncc2nc(Nc3c(F)cc(Cl)cc3Cl)n(C)c2n1
InChIInChI=1S/C15H15Cl2FN6O/c1-7(6-25)20-14-19-5-11-13(23-14)24(2)15(21-11)22-12-9(17)3-8(16)4-10(12)18/h3-5,7,25H,6H2,1-2H3,(H,21,22)(H,19,20,23)/t7-/m0/s1
InChIKeyAAPFPHGRWRZVMF-ZETCQYMHSA-N
MW385.23 g/mol
LogP3.35
Rot. Bonds5

About (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol

(2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol (PubChem CID 126598206) has the molecular formula C15H15Cl2FN6O and a molecular weight of 385.23 g/mol. Its IUPAC name is (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol
PubChem CID126598206
Molecular FormulaC15H15Cl2FN6O
Molecular Weight385.23 g/mol
Exact Mass384.07
IUPAC Name(2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1ncc2nc(Nc3c(F)cc(Cl)cc3Cl)n(C)c2n1
InChIInChI=1S/C15H15Cl2FN6O/c1-7(6-25)20-14-19-5-11-13(23-14)24(2)15(21-11)22-12-9(17)3-8(16)4-10(12)18/h3-5,7,25H,6H2,1-2H3,(H,21,22)(H,19,20,23)/t7-/m0/s1
InChIKeyAAPFPHGRWRZVMF-ZETCQYMHSA-N
XLogP3.35
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol (CID 126598206) is (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol is C[C@@H](CO)Nc1ncc2nc(Nc3c(F)cc(Cl)cc3Cl)n(C)c2n1.
What is the InChIKey of (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol?
The InChIKey is AAPFPHGRWRZVMF-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H15Cl2FN6O/c1-7(6-25)20-14-19-5-11-13(23-14)24(2)15(21-11)22-12-9(17)3-8(16)4-10(12)18/h3-5,7,25H,6H2,1-2H3,(H,21,22)(H,19,20,23)/t7-/m0/s1.
What are the key properties of (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol?
(2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol has a molecular weight of 385.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(2,4-dichloro-6-fluoroanilino)-9-methylpurin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 126598206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).