4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine

C21H18F2N6 — CID 68910874

IUPAC4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine
SMILESC[C@H](Nc1ncnc(N)c1N)c1cnc2c(F)cccc2c1-c1cccc(F)c1
InChIInChI=1S/C21H18F2N6/c1-11(29-21-18(24)20(25)27-10-28-21)15-9-26-19-14(6-3-7-16(19)23)17(15)12-4-2-5-13(22)8-12/h2-11H,24H2,1H3,(H3,25,27,28,29)/t11-/m0/s1
InChIKeyUOEMRBHVKRLYSQ-NSHDSACASA-N
MW392.41 g/mol
LogP4.31
Rot. Bonds4

About 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine

4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine (PubChem CID 68910874) has the molecular formula C21H18F2N6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine
PubChem CID68910874
Molecular FormulaC21H18F2N6
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine
SMILESC[C@H](Nc1ncnc(N)c1N)c1cnc2c(F)cccc2c1-c1cccc(F)c1
InChIInChI=1S/C21H18F2N6/c1-11(29-21-18(24)20(25)27-10-28-21)15-9-26-19-14(6-3-7-16(19)23)17(15)12-4-2-5-13(22)8-12/h2-11H,24H2,1H3,(H3,25,27,28,29)/t11-/m0/s1
InChIKeyUOEMRBHVKRLYSQ-NSHDSACASA-N
XLogP4.31
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine (CID 68910874) is 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine is C[C@H](Nc1ncnc(N)c1N)c1cnc2c(F)cccc2c1-c1cccc(F)c1.
What is the InChIKey of 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine?
The InChIKey is UOEMRBHVKRLYSQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F2N6/c1-11(29-21-18(24)20(25)27-10-28-21)15-9-26-19-14(6-3-7-16(19)23)17(15)12-4-2-5-13(22)8-12/h2-11H,24H2,1H3,(H3,25,27,28,29)/t11-/m0/s1.
What are the key properties of 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine?
4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine has a molecular weight of 392.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-[8-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 68910874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).