N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine

C23H23FN6 — CID 123686191

IUPACN-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine
SMILESCCC(C)(CNc1cc(-c2cnc(C)nc2)ncn1)c1cccc2cc(F)cnc12
InChIInChI=1S/C23H23FN6/c1-4-23(3,19-7-5-6-16-8-18(24)12-27-22(16)19)13-28-21-9-20(29-14-30-21)17-10-25-15(2)26-11-17/h5-12,14H,4,13H2,1-3H3,(H,28,29,30)
InChIKeyMIEFTHNQMHAQKW-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.71
Rot. Bonds6

About N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine

N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine (PubChem CID 123686191) has the molecular formula C23H23FN6 and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine
PubChem CID123686191
Molecular FormulaC23H23FN6
Molecular Weight402.48 g/mol
Exact Mass402.20
IUPAC NameN-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine
SMILESCCC(C)(CNc1cc(-c2cnc(C)nc2)ncn1)c1cccc2cc(F)cnc12
InChIInChI=1S/C23H23FN6/c1-4-23(3,19-7-5-6-16-8-18(24)12-27-22(16)19)13-28-21-9-20(29-14-30-21)17-10-25-15(2)26-11-17/h5-12,14H,4,13H2,1-3H3,(H,28,29,30)
InChIKeyMIEFTHNQMHAQKW-UHFFFAOYSA-N
XLogP4.71
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine (CID 123686191) is N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine is CCC(C)(CNc1cc(-c2cnc(C)nc2)ncn1)c1cccc2cc(F)cnc12.
What is the InChIKey of N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine?
The InChIKey is MIEFTHNQMHAQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6/c1-4-23(3,19-7-5-6-16-8-18(24)12-27-22(16)19)13-28-21-9-20(29-14-30-21)17-10-25-15(2)26-11-17/h5-12,14H,4,13H2,1-3H3,(H,28,29,30).
What are the key properties of N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine?
N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine has a molecular weight of 402.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoroquinolin-8-yl)-2-methylbutyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123686191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).