4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine

C20H28FN7O — CID 66822183

IUPAC4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine
SMILESCOCCCNc1nc2c(C)c(F)ccc2cc1C(C)C1(C)N=C(N)NC(N)=N1
InChIInChI=1S/C20H28FN7O/c1-11-15(21)7-6-13-10-14(17(25-16(11)13)24-8-5-9-29-4)12(2)20(3)27-18(22)26-19(23)28-20/h6-7,10,12H,5,8-9H2,1-4H3,(H,24,25)(H5,22,23,26,27,28)
InChIKeyFBXRTBHUAKYIHL-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.18
Rot. Bonds7

About 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine

4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine (PubChem CID 66822183) has the molecular formula C20H28FN7O and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine.

Molecular Properties

Compound Name4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine
PubChem CID66822183
Molecular FormulaC20H28FN7O
Molecular Weight401.49 g/mol
Exact Mass401.23
IUPAC Name4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine
SMILESCOCCCNc1nc2c(C)c(F)ccc2cc1C(C)C1(C)N=C(N)NC(N)=N1
InChIInChI=1S/C20H28FN7O/c1-11-15(21)7-6-13-10-14(17(25-16(11)13)24-8-5-9-29-4)12(2)20(3)27-18(22)26-19(23)28-20/h6-7,10,12H,5,8-9H2,1-4H3,(H,24,25)(H5,22,23,26,27,28)
InChIKeyFBXRTBHUAKYIHL-UHFFFAOYSA-N
XLogP2.18
TPSA122.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.18
H-Bond Donors ≤ 54
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 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine?
The IUPAC name of 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine (CID 66822183) is 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine.
What is the SMILES notation for 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine?
The canonical SMILES for 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine is COCCCNc1nc2c(C)c(F)ccc2cc1C(C)C1(C)N=C(N)NC(N)=N1.
What is the InChIKey of 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine?
The InChIKey is FBXRTBHUAKYIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7O/c1-11-15(21)7-6-13-10-14(17(25-16(11)13)24-8-5-9-29-4)12(2)20(3)27-18(22)26-19(23)28-20/h6-7,10,12H,5,8-9H2,1-4H3,(H,24,25)(H5,22,23,26,27,28).
What are the key properties of 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine?
4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine has a molecular weight of 401.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-fluoro-2-(3-methoxypropylamino)-8-methylquinolin-3-yl]ethyl]-4-methyl-1H-1,3,5-triazine-2,6-diamine is sourced from PubChem (CID 66822183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).