N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)

C25H22ClF7N6O5 — CID 88540435

IUPACN-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1c(CCCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cncc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClFN6O.2C2HF3O2/c1-12-16(22)7-13(19(30-2)17(12)14-6-15(23)9-24-8-14)4-3-5-25-20-18-21(27-10-26-18)29-11-28-20;2*3-2(4,5)1(6)7/h6-11H,3-5H2,1-2H3,(H2,25,26,27,28,29);2*(H,6,7)
InChIKeyAHTPQYIIOSAIFY-UHFFFAOYSA-N
MW654.93 g/mol
LogP5.84
Rot. Bonds7

About N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)

N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88540435) has the molecular formula C25H22ClF7N6O5 and a molecular weight of 654.93 g/mol. Its IUPAC name is N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID88540435
Molecular FormulaC25H22ClF7N6O5
Molecular Weight654.93 g/mol
Exact Mass654.12
IUPAC NameN-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1c(CCCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cncc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClFN6O.2C2HF3O2/c1-12-16(22)7-13(19(30-2)17(12)14-6-15(23)9-24-8-14)4-3-5-25-20-18-21(27-10-26-18)29-11-28-20;2*3-2(4,5)1(6)7/h6-11H,3-5H2,1-2H3,(H2,25,26,27,28,29);2*(H,6,7)
InChIKeyAHTPQYIIOSAIFY-UHFFFAOYSA-N
XLogP5.84
TPSA163.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.93
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 88540435) is N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is COc1c(CCCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cncc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AHTPQYIIOSAIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O.2C2HF3O2/c1-12-16(22)7-13(19(30-2)17(12)14-6-15(23)9-24-8-14)4-3-5-25-20-18-21(27-10-26-18)29-11-28-20;2*3-2(4,5)1(6)7/h6-11H,3-5H2,1-2H3,(H2,25,26,27,28,29);2*(H,6,7).
What are the key properties of N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 654.93 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88540435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).