2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine

C18H22FN7O — CID 46871375

IUPAC2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCOCCNc1nc2cc(F)ccc2cc1[C@H](C)Nc1nc(C)nc(N)n1
InChIInChI=1S/C18H22FN7O/c1-10(22-18-24-11(2)23-17(20)26-18)14-8-12-4-5-13(19)9-15(12)25-16(14)21-6-7-27-3/h4-5,8-10H,6-7H2,1-3H3,(H,21,25)(H3,20,22,23,24,26)/t10-/m0/s1
InChIKeyBJFNIOMOXPXLBN-JTQLQIEISA-N
MW371.42 g/mol
LogP2.68
Rot. Bonds7

About 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine

2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 46871375) has the molecular formula C18H22FN7O and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine
PubChem CID46871375
Molecular FormulaC18H22FN7O
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Name2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCOCCNc1nc2cc(F)ccc2cc1[C@H](C)Nc1nc(C)nc(N)n1
InChIInChI=1S/C18H22FN7O/c1-10(22-18-24-11(2)23-17(20)26-18)14-8-12-4-5-13(19)9-15(12)25-16(14)21-6-7-27-3/h4-5,8-10H,6-7H2,1-3H3,(H,21,25)(H3,20,22,23,24,26)/t10-/m0/s1
InChIKeyBJFNIOMOXPXLBN-JTQLQIEISA-N
XLogP2.68
TPSA110.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
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 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine (CID 46871375) is 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine is COCCNc1nc2cc(F)ccc2cc1[C@H](C)Nc1nc(C)nc(N)n1.
What is the InChIKey of 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is BJFNIOMOXPXLBN-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22FN7O/c1-10(22-18-24-11(2)23-17(20)26-18)14-8-12-4-5-13(19)9-15(12)25-16(14)21-6-7-27-3/h4-5,8-10H,6-7H2,1-3H3,(H,21,25)(H3,20,22,23,24,26)/t10-/m0/s1.
What are the key properties of 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 371.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-[7-fluoro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46871375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).