N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)

C24H17ClF7N7O4 — CID 87324353

IUPACN-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(Cl)cn2c1-c1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15ClFN7.2C2HF3O2/c1-11(27-20-17-19(24-9-23-17)25-10-26-20)16-18(12-3-2-4-14(22)7-12)29-8-13(21)5-6-15(29)28-16;2*3-2(4,5)1(6)7/h2-11H,1H3,(H2,23,24,25,26,27);2*(H,6,7)
InChIKeyLKCPXPQOWMOUEG-UHFFFAOYSA-N
MW635.88 g/mol
LogP5.90
Rot. Bonds4

About N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)

N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87324353) has the molecular formula C24H17ClF7N7O4 and a molecular weight of 635.88 g/mol. Its IUPAC name is N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87324353
Molecular FormulaC24H17ClF7N7O4
Molecular Weight635.88 g/mol
Exact Mass635.09
IUPAC NameN-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(Cl)cn2c1-c1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15ClFN7.2C2HF3O2/c1-11(27-20-17-19(24-9-23-17)25-10-26-20)16-18(12-3-2-4-14(22)7-12)29-8-13(21)5-6-15(29)28-16;2*3-2(4,5)1(6)7/h2-11H,1H3,(H2,23,24,25,26,27);2*(H,6,7)
InChIKeyLKCPXPQOWMOUEG-UHFFFAOYSA-N
XLogP5.90
TPSA158.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.88
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 87324353) is N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is CC(Nc1ncnc2nc[nH]c12)c1nc2ccc(Cl)cn2c1-c1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LKCPXPQOWMOUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7.2C2HF3O2/c1-11(27-20-17-19(24-9-23-17)25-10-26-20)16-18(12-3-2-4-14(22)7-12)29-8-13(21)5-6-15(29)28-16;2*3-2(4,5)1(6)7/h2-11H,1H3,(H2,23,24,25,26,27);2*(H,6,7).
What are the key properties of N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 635.88 g/mol, XLogP of 5.90, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87324353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).