N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine

C22H16ClFN6 — CID 155514382

IUPACN-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6/c1-12(30-22-20-21(27-10-26-20)28-11-29-22)16-9-17(23)15-6-3-7-25-19(15)18(16)13-4-2-5-14(24)8-13/h2-12H,1H3,(H2,26,27,28,29,30)/t12-/m0/s1
InChIKeyPMXZDPXXSNWPIS-LBPRGKRZSA-N
MW418.86 g/mol
LogP5.53
Rot. Bonds4

About N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine (PubChem CID 155514382) has the molecular formula C22H16ClFN6 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine
PubChem CID155514382
Molecular FormulaC22H16ClFN6
Molecular Weight418.86 g/mol
Exact Mass418.11
IUPAC NameN-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6/c1-12(30-22-20-21(27-10-26-20)28-11-29-22)16-9-17(23)15-6-3-7-25-19(15)18(16)13-4-2-5-14(24)8-13/h2-12H,1H3,(H2,26,27,28,29,30)/t12-/m0/s1
InChIKeyPMXZDPXXSNWPIS-LBPRGKRZSA-N
XLogP5.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine (CID 155514382) is N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1-c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
The InChIKey is PMXZDPXXSNWPIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16ClFN6/c1-12(30-22-20-21(27-10-26-20)28-11-29-22)16-9-17(23)15-6-3-7-25-19(15)18(16)13-4-2-5-14(24)8-13/h2-12H,1H3,(H2,26,27,28,29,30)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine has a molecular weight of 418.86 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 155514382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).