4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine

C22H19F2N5 — CID 68911484

IUPAC4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine
SMILESCc1ncnc(N[C@@H](C)c2cnc3ccc(F)cc3c2-c2cccc(F)c2)c1N
InChIInChI=1S/C22H19F2N5/c1-12(29-22-21(25)13(2)27-11-28-22)18-10-26-19-7-6-16(24)9-17(19)20(18)14-4-3-5-15(23)8-14/h3-12H,25H2,1-2H3,(H,27,28,29)/t12-/m0/s1
InChIKeyXBQLWLZTAGSQMS-LBPRGKRZSA-N
MW391.43 g/mol
LogP5.03
Rot. Bonds4

About 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine

4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine (PubChem CID 68911484) has the molecular formula C22H19F2N5 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine
PubChem CID68911484
Molecular FormulaC22H19F2N5
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine
SMILESCc1ncnc(N[C@@H](C)c2cnc3ccc(F)cc3c2-c2cccc(F)c2)c1N
InChIInChI=1S/C22H19F2N5/c1-12(29-22-21(25)13(2)27-11-28-22)18-10-26-19-7-6-16(24)9-17(19)20(18)14-4-3-5-15(23)8-14/h3-12H,25H2,1-2H3,(H,27,28,29)/t12-/m0/s1
InChIKeyXBQLWLZTAGSQMS-LBPRGKRZSA-N
XLogP5.03
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine (CID 68911484) is 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine is Cc1ncnc(N[C@@H](C)c2cnc3ccc(F)cc3c2-c2cccc(F)c2)c1N.
What is the InChIKey of 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine?
The InChIKey is XBQLWLZTAGSQMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F2N5/c1-12(29-22-21(25)13(2)27-11-28-22)18-10-26-19-7-6-16(24)9-17(19)20(18)14-4-3-5-15(23)8-14/h3-12H,25H2,1-2H3,(H,27,28,29)/t12-/m0/s1.
What are the key properties of 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine?
4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine has a molecular weight of 391.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 68911484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).